seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
VPVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR | COc1ccc(cc1)[C@H](C(C(=O)O)(F)F)N | 5,300 | 2.275724 | COc1ccc([C@@H](N)C(F)(F)C(=O)O)cc1 | -2.71197 |
QLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEAGKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM | OC(=O)CS(O)(O)O | 82.5 | 4.083546 | O=C(O)CS(O)(O)O | -1.553013 |
PQITLWQRPFVTVKIAGQLMEALLDTGADDTILEEEMSLPGRWTPKVVGGIGGFMKVRQYDQILVEICGHKVIGTVLVGPTPANIIGRNLLTQIGCTLNF | O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C.C | 0.0082 | 8.086186 | C.Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O | 1.012995 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | NCCCC[C@@H](C=O)N | 125 | 3.90309 | NCCCC[C@H](N)C=O | -1.6687 |
ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPPYTDGAKLVEPEWFKWSQQKRNEEAKKLLAEAGFTADKPLTFDLLYNTSDLHKKLAIAVASIWKKNLGVNVNLENQEWKTFLDTRHQGTFDVARAGWCADYNEPTSFLNTMLSDSSNNTAHYKSPAFDKLIADTLKVADDTQRSELYAKAEQQLDKDSAIVPVYYYVNARLVKPWVGGYTGKDPLDNIYVKNLYIIKH | NCCCC[C@@H](C(=O)O)N | 125 | 3.90309 | NCCCC[C@H](N)C(=O)O | -1.6687 |
AIDLCGMSQDELNECKPAVSKENPTSPSQPCCTALQHADFACLCGYKNSPWLGSFGVDPELASALPKQCGLANAPTC | C/C=C/C=C/CCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)O)O | 0.06 | 7.221849 | C/C=C/C=C/CCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC | 0.458886 |
GATAVSEWTEYKTADGKTYYYNNRTLESTWEKPQELK | CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1)C | 270 | 3.568636 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O | -1.883111 |
GSSGSSGGPDLQPKRDHVLHVTFPKEWKTSDLYQLFSAFGNIQISWIDDTSAFVSLSQPEQVQIAVNTSKYAESYRIQTYAEYVGKKQKGKQVKSGPSSG | O=P(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1CN(c2c1nc(N)[nH]c2=O)C | 45 | 4.346787 | CN1CN([C@@H]2O[C@H](COP(=O)=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | -1.384255 |
GSSGSSGLTQQSIGAAGSQKEGPEGANLFIYHLPQEFGDQDLLQMFMPFGNVVSAKVFIDKQTNLSKCFGFVSYDNPVSAQAAIQSMNGFQIGMKRLKVQLKRSKNDSKSGPSSG | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1ccc(=O)[nH]c1=O | 1.9 | 5.721246 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[C@@H]3[C@@H](CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@@H]6[C@@H](CO[P@](=O)(O)O[C@@H]7[C@@H](CO)O[C@@H](n8ccc(=O)[nH]c8=O)[C@@H]7O)O[C@@H](n7cnc8c(=O)[nH]c(N)nc87)[C@@H]6O)O[C@@H](n6ccc(=O)[nH]c6=O)[C@@H]5O)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)[C@@H]4O)O[C@@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.503118 |
GSSGSSGNRANPDPNCCLGVFGLSLYTTERDLREVFSKYGPIADVSIVYDQQSRRSRGFAFVYFENVDDAKEAKERANGMELDGRRIRVDFSITKRPHT | OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1NC=N[C@@H]2N)O)O)n1cnc2c1NC=N[C@H]2N)O)O)n1cnc2c1nc(N)[nH]c2=O)O)O)n1cnc2c1NC=N[C@@H]2N)O)O)n1cnc2c1NC=N[C@H]2N)O)O)n1cnc2c1nc(N)[nH]c2=O | 1.5 | 5.823909 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@@H]4[C@@H](CO[P@@](=O)(O)O[C@@H]5[C@@H](CO)O[C@@H](n6cnc7c(=O)[nH]c(N)nc76)[C@@H]5O)O[C@@H](n5cnc6c5NC=N[C@H]6N)[C@@H]4O)O[C@@H](n4cnc5c4NC=N[C@@H]5N)[C@@H]3O)[C@@H](O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=N[C@H]5N)[C@H](O)[C@@H]3O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c4NC=N[C@@H]5N)[C@H](O)[C@@H]3O)[C@H]2O)c(=O)[nH]1 | -0.437303 |
GYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | CC[C@@H]([C@@H](C=O)N)C | 49 | 4.309804 | CC[C@H](C)[C@H](N)C=O | -1.407964 |
GYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN | N[C@H](C(=O)O)C(C)C | 49 | 4.309804 | CC(C)[C@H](N)C(=O)O | -1.407964 |
NYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTAAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARRFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTARFDYI | OC(=O)CCc1ccc(cc1)O | 1,250 | 2.90309 | O=C(O)CCc1ccc(O)cc1 | -2.309779 |
QHGELQYLRQVEHIMRCGFKKEDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVRIWDANGSRDFLDSLGFSARQEGDLGPVYGFQWRHFGADYKDMDSDYSGQGVDQLQKVIDTIKTNPDDRRIIMCAWNPKDLPLMALPPCHALCQFYVVNGELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLQPGDFVHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVETIDDFKVEDFQIEGYNPHPTI | OC(=O)/C=C/[C@@H](C(=O)O)NC(=O)c1ccc(s1)N(Cc1ccc2c(c1)c(=O)[nH]c(n2)C)C | 0.029 | 7.537602 | Cc1nc2ccc(CN(C)c3ccc(C(=O)N[C@@H](/C=C/C(=O)O)C(=O)O)s3)cc2c(=O)[nH]1 | 0.661309 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CC[C@@H](C1=C[C@@H]([C@H](C(=O)O1)[C@H](c1cccc(c1)NC(=O)CCNC(=O)OC(C)(C)C)C1CC1)O)Cc1ccccc1 | 0.041 | 7.387216 | CC[C@H](Cc1ccccc1)C1=C[C@H](O)[C@@H]([C@H](c2cccc(NC(=O)CCNC(=O)OC(C)(C)C)c2)C2CC2)C(=O)O1 | 0.5649 |
FRTFPGIPKWRKTHLTYRIVNYTPDLPKDAVDSAVEKALKVWEEVTPLTFSRLYEGEADIMISFAVREHGDFYPFDGPGNVLAHAYAPGPGINGDAHFDDDEQWTKDTTGTNLFLVAAHEIGHSLGLFHSANTEALMYPLYHSLTDLTRFRLSQDDINGIQSLYG | O=C(C[C@H](c1ccccc1)NC(=O)OCc1ccccc1)Nc1n[nH]c(=S)s1 | 0.31 | 6.508638 | O=C(C[C@@H](NC(=O)OCc1ccccc1)c1ccccc1)Nc1n[nH]c(=S)s1 | 0.001662 |
VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)F)NC(=O)[C@@H](NC(=O)[C@H](/C=C/CN=C(N)N)N)CC(C)C)C | 1.3 | 5.886056 | CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)/C=C/CN=C(N)N)C(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O | -0.397462 |
VPDYHEDIHTYLREMEVKCKPKVGYMKKQPDITNSMRAILVDWLVEVGEEYKLQNETLHLAVNYIDRFLSSMSVLRGKLQLVGTAAMLLASKFEEIYPPEVAEFVYITDDTYTKKQVLRMEHLVLKVLTFDLAAPTVNQFLTQYFLHQQPANCKVESLAMFLGELSLIDADPYLKYLPSVIAGAAFHLALYTVTGQSWPESLIRKTGYTLESLKPCLMDLHQTYLKAPQHAQQSIREKYKNSKYHGVSLLNPPETLNL | O=Cc1nn(c(n1)C)c1cc(Cl)cc(c1)Cl | 1.3 | 5.886056 | Cc1nc(C=O)nn1-c1cc(Cl)cc(Cl)c1 | -0.397462 |
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR | O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O | 84.400002 | 4.073658 | O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -1.559352 |
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR | O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)C(=O)O | 84.400002 | 4.073658 | O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O | -1.559352 |
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR | O[C@H]1C[C@H](O[C@@H]([C@@H]1O)O[C@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)C(=O)O | 310.5 | 3.507938 | O=C(O)[C@@H]1C[C@H](O)[C@@H](O)[C@@H](O[C@H]2[C@@H](C(=O)O)O[C@H](O)[C@H](O)[C@H]2O)O1 | -1.922023 |
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR | O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O | 5.3 | 5.275724 | O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.788733 |
EVNLRMSWWGGNGRHQVTLKALEEFHKQHPNINVKAEYTGWDGHLSRLTTQIAGGTEPDVMQTNWNWLPIFSKDGTGFYNLFSVKEQLDLAQFDPKELQQTTVNGKLNGIPISVTARIFYFNDATWAKAGLEYPKTWDELLAAGKVFKEKLGDQYYPVVLEHQDTLALIRSYMTQKYNIPTIDEANKKFAYSPEQWVEFFTMYKTMVDNHVMPSTKYYASFGKSNMYEMKPWINGEWAGTYMWNSTITKYSDNLTKPAKLVLGPYPMLPGAKDAGLFFKPAQMLSIGKSTKHPQESAMLINFLLNSKEGVEALGLERGVPLSATAVTQLRASGVIKDEDPSVAGLNMALELPHKMTTSPYFDDPQIVSLFGDAIQYIDYGQKTVQETAEYFNKQGDRILKRAMR | O[C@H]1CO[C@@H]([C@@H]([C@@H]1O)O)C(=O)O | 5.3 | 5.275724 | O=C(O)[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O | -0.788733 |
MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEE | OP(=O)(Oc1c(ccc(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O | 0.08 | 7.09691 | O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O | 0.378791 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | CNCc1ccc(cc1)c1ncnc2c1nc[nH]2 | 5.2 | 5.283997 | CNCc1ccc(-c2ncnc3[nH]cnc23)cc1 | -0.78343 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | NCCc1ccc(cc1)[C@@H]1C=NN=C1C | 5.2 | 5.283997 | CC1=NN=C[C@H]1c1ccc(CCN)cc1 | -0.78343 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | NC[C@@H](c1ccc(cc1)Cl)c1ccc(cc1)C1=CN=NC1 | 0.0325 | 7.488117 | NC[C@@H](c1ccc(Cl)cc1)c1ccc(C2=CN=NC2)cc1 | 0.629585 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | NC[C@H](c1ccc(cc1)Cl)c1ccc(cc1)C1=CN=NC1 | 0.28 | 6.552842 | NC[C@H](c1ccc(Cl)cc1)c1ccc(C2=CN=NC2)cc1 | 0.03 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | Clc1ccc(cc1)C1(CCNCC1)c1ccc(cc1)C1=CN=NC1 | 0.018 | 7.744728 | Clc1ccc(C2(c3ccc(C4=CN=NC4)cc3)CCNCC2)cc1 | 0.794093 |
SVKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLTKLEFSFKDNSNLYMVMEYAPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLMIDQQGYIKVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | NC[C@H](c1ccccc1)c1ccc(cc1)Cl | 77 | 4.113509 | NC[C@H](c1ccccc1)c1ccc(Cl)cc1 | -1.533804 |
GVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | CCCN(CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C=O)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)C | 0.12 | 6.920819 | CCCN(C)CCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C=O)[C@@H](C)O | 0.265902 |
KEEAQETRAQIIEAAERAFYKRGVARTTLADIAELAGVTRGAIYWHFNNKAELVQALLDSLHETHDHLARASESEDEVDPLGCMRKLLLQVFNELVLDARTRRINEILHHKCEFTDDMCEIRQQRQSAVLDCHKGITLALANAVRRGQLPGELDAERAAVAMFAYVDGLIRRWLLLPDSVDLLGDVEKWVDTGLDMLRLSPALRK | Oc1ccc(cc1)[C@@H]1C[C@H](O)c2c(O1)cc(cc2O)O | 18 | 4.744728 | Oc1ccc([C@@H]2C[C@H](O)c3c(O)cc(O)cc3O2)cc1 | -1.129144 |
NTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASSSSFGGIALWDASQAFSNELNGEPYVEILKNLLTS | ClC1=N[C@@H]2C(=N1)N(C)C(=O)N(C2=O)C | 513.333313 | 3.289601 | CN1C(=O)[C@@H]2N=C(Cl)N=C2N(C)C1=O | -2.061995 |
NTNIAVYWGQNSAGTQESLATYCESSDADIFLLSFLNQFPTLGLNFANACSDTFSDGLLHCTQIAEDIETCQSLGKKVLLSLGGASGSYLFSDDSQAETFAQTLWDTFGEGTGASERPFDSAVVDGFDFDIENNNEVGYSALATKLRTLFAEGTKQYYLSAAPQCPYPDASVGDLLENADIDFAFIQFYNNYCSVSGQFNWDTWLTYAQTVSPNKNIKLFLGLPGSASAAGSGYISDTSLLESTIADIASSSSFGGIALWDASQAFSNELEPYVEILKNLLTSAS | C1N=C(NCc2ccco2)C2=NC=NC2=N1 | 3.2 | 5.49485 | C1=NC2=NCN=C(NCc3ccco3)C2=N1 | -0.648256 |
KKIIETQRAPGAIGPYVQGVDLGSMVFTSGQIPVCPQTGEIPADVQDQARLSLENVKAIVVAAGLSVGDIIKMTVFITDLNDFATINEVYKQFFDEHQATYPTRSCVQVARLPKDVKLEIEAIAVRS | C/C=C(/C(=O)O)\O | 2,000 | 2.69897 | C/C=C(\O)C(=O)O | -2.440636 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](CC)C)CC(C)C)CC(=O)N)CC(=O)N)C(=O)N)CO)CCCN=C(N)N)CCC3 | 0.0017 | 8.769551 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 | 1.451086 |
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER | NCC(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CCCN3C(=O)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](CC)C)CC(C)C)CC(=O)N)CC(=O)N)C(=O)N)CO)CCCN=C(N)N)CCC3 | 0.0017 | 8.769551 | CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2 | 1.451086 |
PLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFS | O=c1[nH]c(=O)c2=NCN=c2[nH]1 | 1.96 | 5.707744 | O=c1[nH]c(=O)c2c([nH]1)=NCN=2 | -0.511774 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | CNS(=O)(=O)c1ccc(cc1)c1ccc(o1)/C=C/1\SC(=N)NC1=O | 0.12 | 6.920819 | CNS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=N)NC3=O)o2)cc1 | 0.265902 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | NC1=NC(=O)[C@H](S1)Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)N | 0.18 | 6.744728 | NC1=NC(=O)[C@@H](Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1 | 0.153014 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | NC1=NC(=O)[C@@H](S1)Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)N | 0.18 | 6.744728 | NC1=NC(=O)[C@H](Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1 | 0.153014 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | NC1=NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)C(=O)O)/S1 | 47.333332 | 4.324833 | NC1=NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 | -1.398329 |
QPVVKSLLDSKGIHYNQGNPYNLLTPVIEKVKPGEQSFVGQHAATGCVATATAQIMKYHNYPNKGLKDYTYTLSSNNPYFNHPKNLFAAISTRQYNWNNILPTYSGRESNVQKMAISELMADVGISVDMDYGPSSGSAGSSRVQRALKENFGYNQSVHQINRSDFSKQDWEAQIDKELSQNQPVYYQGVGKVGGHAFVIDGADGRNFYHVNWGWGGVSDGFFRLDALNPSALGAGGFNGYQSAVVGIKP | CC(C[C@@H](C(=O)NCCCCN=C(N)N)NC(=O)[C@H](CC(=O)O)O)C | 27 | 4.568636 | CC(C)C[C@H](NC(=O)[C@@H](O)CC(=O)O)C(=O)NCCCCN=C(N)N | -1.242032 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | NC1=NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)C(F)(F)F)S(=O)(=O)N)/S1 | 0.61 | 6.21467 | NC1=NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)c(C(F)(F)F)c3)o2)S1 | -0.186794 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL | NC1=NC(=O)/C(=C(/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)\C)/S1 | 0.03 | 7.522879 | C/C(=C1/SC(N)=NC1=O)c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1 | 0.65187 |
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL | O=C1NC(=O)/C(=C/c2ccc(o2)c2ccc(cc2)S(=O)(=O)N)/S1 | 24 | 4.619789 | NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1 | -1.209239 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | N[C@@H](Cc1ccccc1)COc1cncc(c1)C1=C[C@H]2C(=NN=C2C)C=C1 | 0.015 | 7.823909 | CC1=NN=C2C=CC(c3cncc(OC[C@@H](N)Cc4ccccc4)c3)=C[C@H]12 | 0.844854 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | N[C@@H](CC1=c2ccccc2=NC1)COc1cncc(c1)c1ccc2c(c1)c(C)[nH]n2 | 0.00016 | 9.79588 | Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)CC4=c5ccccc5=NC4)c3)cc12 | 2.109044 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | N[C@@H](Cc1cccc(c1)OCC1CCCCC1)COc1cncc(c1)C1=C[C@H]2C(=NN=C2C)C=C1 | 2.453333 | 5.610243 | CC1=NN=C2C=CC(c3cncc(OC[C@@H](N)Cc4cccc(OCC5CCCCC5)c4)c3)=C[C@H]12 | -0.57428 |
VKEFLAKAKEDFLKKWENPAQNTAHLDQFERIKTLGTGSFGRVMLVKHMETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKDGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKFKGPGDTSNFDDYEEEEIRVSINEKCGKEFSEF | N[C@@H](Cc1ccc(cc1)Br)COc1cncc(c1)C1=CC2=C(C)N=N[C@H]2C=C1 | 0.01 | 8 | CC1=C2C=C(c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3)C=C[C@@H]2N=N1 | 0.957743 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | O=C1CC(=NC(=N1)N)CCc1ccccc1 | 220 | 3.657577 | NC1=NC(=O)CC(CCc2ccccc2)=N1 | -1.826093 |
SARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDGLGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAAHHHHHH | O[C@@H]1[C@@H]2O[P@](=O)(O)OC[C@@H]3O[C@H]([C@@H]([C@@H]3O[P@@](=O)(OC[C@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O | 0.5 | 6.30103 | Nc1nc(=O)c2ncn([C@@H]3O[C@H]4CO[P@@](=O)(O)O[C@@H]5[C@@H](CO[P@@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@@H]5O)c2[nH]1 | -0.131431 |
SARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDGLGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAAHHHHHH | O[C@@H]1[C@@H]2O[P@@](=O)(O)OC[C@@H]3O[C@H]([C@@H]([C@@H]3O[P@](=O)(OC[C@@H]2O[C@H]1n1cnc2c1[nH]c(N)nc2=O)O)O)n1cnc2c1[nH]c(N)nc2=O | 0.5 | 6.30103 | Nc1nc(=O)c2ncn([C@@H]3O[C@H]4CO[P@](=O)(O)O[C@@H]5[C@H](CO[P@](=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@@H]5O)c2[nH]1 | -0.131431 |
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)N | 0.0006 | 9.221848 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 1.741044 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)Cc1ccc(c(c1)OCCCOC)OC)N)O)C | 0.0004 | 9.39794 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C | 1.853933 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCCCNC(=O)[C@@H](C[C@H]([C@H](C[C@@H](COC(=O)c1cn(c2c1cccc2)Cc1ccccc1)C)N)O)C | 0.003 | 8.522879 | CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 | 1.292949 |
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCCCNC(=O)[C@@H](/C=C(/[C@H](C[C@@H](COC(=O)c1cn(c2c1cccc2)Cc1ccccc1)C)N)\O)C | 0.003 | 8.522879 | CCCCNC(=O)[C@H](C)/C=C(\O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12 | 1.292949 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@@H](C(C)C)CNC(=O)c1ccccc1OCCCOC)N)O)C | 0.0009 | 9.045757 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCOC)C(C)C | 1.628156 |
NTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCCCNC(=O)[C@@H](C[C@@H]([C@H](C[C@H](CNC(=O)c1ccccc1OCCCOC)C)N)O)C | 0.024 | 7.619789 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC | 0.713997 |
GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR | CCCCNC(=O)[C@@H](C[C@@H]([C@H](CC(CC(=O)N1C[C@@H](Cc2c1cccc2)C(=O)OC)(C)C)N)O)C | 0.0034 | 8.468521 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)OC)Cc2ccccc21 | 1.258102 |
PSGVEGAAFQSRLPHDRMTSQEAACFPDIISGPQQTQKVFLFIRNRTLQLWLDNPKIQLTFEATLQQLEAPYNSDTVLVHRVHSYLERHGLINFGIYKRIKPLPTKKTGKVIIIGSGVSGLAAARQLQSFGMDVTLLEARDRVGGRVATFRKGNYVADLGAMVVTGLGGNPMAVVSKQVNMELAKIKQKCPLYEANGQAVPKEKDEMVEQEFNRLLEATSYLSHQLDFNVLNNKPVSLGQALEVVIQLQEKHVKDEQIEHWKKIVKTQEELKELLNKMVNLKEKIKELHQQYKEASEVKPPRDITAEFLVKSKHRDLTALCKEYDELAETQGKLEEKLQELEANPPSDVYLSSRDRQILDWHFANLEFANATPLSTLSLKHWDQDDDFEFTGSHLTVRNGYSCVPVALAEGLDIKLNTAVRQVRYTASGCEVIAVNTRSTSQTFIYKCDAVLCTLPLGVLKQQPPAVQFVPPLPEWKTSAVQRMGFGNLNKVVLCFDRVFWDPSVNLFGHVGSTTASRGELFLFWNLYKAPILLALVAGEAAGIMENISDDVIVGRCLAILKGIFGSSAVPQPKETVVSRWRADPWARGSYSYVAAGSSGNDYDLMAQPITPGPSIPGAPQPIPRLFFAGEHTIRNYPATVHGALLSGLREAGRIADQFLGAMYTL | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)C)CCCCN)[C@H](O)C)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCN=C(N)N)CCSC)CCC(=O)N)C)CCCN=C(N)N | 0.05 | 7.30103 | CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C=O)[C@@H](C)O)[C@@H](C)O | 0.509648 |
GKLESIKSKGQLIVGVKNDVPHYALLDQATGEIKGFEVDVAKLLAKSILGDDKKIKLVAVNAKTRGPLLDNGSVDAVIATFTITPERKRIYNFSEPYYQDAIGLLVLKEKKYKSLADMKGANIGVAQAATTKKAIGEAAKKIGIDVKFSEFPDYPSIKAALDAKRVDAFSVDKSILLGYVDDKSEILPDSFEPQSYGIVTKKDDPAFAKYVDDFVKEHKNEIDALAKKWGL | OC(=O)C[C@@H](C(=O)O)N | 1.9 | 5.721246 | N[C@@H](CC(=O)O)C(=O)O | -0.503118 |
HMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL | O=C(NC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)CCc1nc2c([nH]1)cccc2 | 391.600006 | 3.407157 | Nc1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1 | -1.986632 |
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL | O=C(NC[C@@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O)CCc1nc2c([nH]1)cccc2 | 391.600006 | 3.407157 | N=c1ccn([C@@H]2O[C@@H](CNC(=O)CCc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.986632 |
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL | O=C(Cc1nc2c([nH]1)cccc2)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N | 85.800003 | 4.066513 | Nc1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)n1 | -1.563933 |
SHMIKVLSPAKINLGLWVLGRLPSGYHEILTLYQEIPFYDEIYIREGVLRVETNIGIPQEENLVYKGLREFERITGIEINYSIFIQKNIPPGAGLGGGSSNLAVVLKKVNELLGSPLSEEELRELVGSISADAPFFLLGKSAIGRGKGEVLEPVETEISGKITLVIPQVSSSTGRVYSSLREEHFVTPEYAEEKIQRIISGEVEEIENVLGDIARELYPEINEVYRFVEYLGFKPFVSGSGSTVYFFGGASEELKKAAKMRGWKVVELEL | O=C(Cc1nc2c([nH]1)cccc2)NC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)[nH]c1=O | 85.800003 | 4.066513 | N=c1ccn([C@@H]2O[C@H](CNC(=O)Cc3nc4ccccc4[nH]3)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.563933 |
GSHSMRYFFTSVSRPGRGEPRFIAVGYVDDTQFVRFDSDAASQRMEPRAPWIEQEGPEYWDGETRKVKAHSQTHRVDLGTLRGYYNQSEAGSHTVQRMYGCDVGSDWRFLRGYHQYAYDGKDYIALKEDLRSWTAADMAAQTTKHKWEAAHVAEQLRAYLEGTCVEWLRRYLENGKETLQRTDAPKTHMTHHAVSDHEATLRCWALSFYPAEITLTWQRDGEDQTQDTELVETRPAGDGTFQKWAAVVVPSGQEQRYTCHVQHEGLPKPLTLRWE | OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](O)C)C)C(C)C)[C@H](O)C)CC(=O)N)Cc1ccc(cc1)O)CC(C)C)N | 2.2 | 5.657578 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)O | -0.543935 |
ARPCIPKSFGYSSVVCVCNATYCDSFDPPTFPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ | CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O | 116 | 3.935542 | CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | -1.647895 |
EFARPCIPKSFGYSSVVCVCNATYCDSFDPPTPALGTFSRYESTRSGRRMELSMGPIQANHTGTGLLLTLQPEQKFQKVKGFGGAMTDAAALNILALSPPAQNLLLKSYFSEEGIGYNIIRVPMASCDFSIRTYTYADTPDDFQLHNFSLPEEDTKLKIPLIHRALQLAQRPVSLLASPWTSPTWLKTNGAVNGKGSLKGQPGDIYHQTWARYFVKFLDAYAEHKLQFWAVTAENEPSAGLLSGYPFQCLGFTPEHQRDFIARDLGPTLANSTHHNVRLLMLDDQRLLLPHWAKVVLTDPEAAKYVHGIAVHWYLDFLAPAKATLGETHRLFPNTMLFASEACVGSKFWEQSVRLGSWDRGMQYSHSIITNLLYHVVGWTDWNLALNPEGGPNWVRNFVDSPIIVDITKDTFYKQPMFYHLGHFSKFIPEGSQRVGLVASQKNDLDAVALMHPDGSAVVVVLNRSSKDVPLTIKDPAVGFLETISPGYSIHTYLWHRQ | CCCCCCCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O | 0.3 | 6.522879 | CCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO | 0.010792 |
GGVVLRVVTVLEEPFVMVSENVLGKPKKYQGFSIDVLDALSNYLGFNYEIYVAPDHKYGSPQEDGTWNGLVGELVFKRADIGISALTITPDRENVVDFTTRYMDYSVGVLLRRGTSIQSLQDLSKQTDIPYGTVLDSAVYQHVRMKGLNPFERDSMYSQMWRMINRNNVLESQAGIQKVKYGNYAFVWDAAVLEYVAINDPDCSFYTVGADRGYGIALQHGSPYRDVFSQRILELQQSGDMDILKHKWWPKNG | OC[C@H](C(=O)O)N | 1,000 | 3 | N[C@H](CO)C(=O)O | -2.247652 |
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKKIANNCIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMAKQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKEEWCDRKFRVKIRGIDIPVLPRNTDLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCGRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGFNADKLTSATNPDKENSMSISILLDNHPIARAEMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFRYESLKHPKAYPKLFSSVKWGQQEIVAKTYQLLARREVWDQSALDVGLTMQLLDCNFSDENVRAIAVQKLESLEDDDVLHYLLQLVQAVKFEPYHDSALARFLLKRGLRNKRIGHFLFWFLRSEIAQSRHYQQRFAVILEAYLRGCGTAMLHDFTQQVQVIEMLQKVTLDIKSLSAEKYDVSSQVISQLKQKLENLQNSQLPESFRVPYDPGLKAGALAIEKCKVMASKKKPLWLEFKCADPTALSNETIGIIFKHGDDLRQDMLILQILRIMESIWETESLDLCLLPYGCISTGDKIGMIEIVKDATTIAKIQQSTVGNTGAFKDEVLNHWLKEKSPTEEKFQAAVERFVYSCAGYCVATFVLGIGDRHNDNIMITETGNLFHIDFGHERVPFVLTPDFLFVMGTSGKKTSPHFQKFQDICVKAYLALRHHTNLLIILFSMMLMTGMPQLTSKEDIEYIRDALTVGKNEEDAKKYFLDQIEVCRDKGWTVQFNWFLHLVL | Oc1cccc(c1)c1nn(c2c1c(N)ncn2)C(C)C | 1.5 | 5.823909 | CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21 | -0.437303 |
ERTRRAILDAAMLVLADHPTAALGDIAAAAGVGRSTVHRYYPERTDLLRALARHVHDLSNAAIERADPTSGPVDAALRRVVESQLDLGPIVLFVYYEPSILADPELAAYFDIGDEAIVEVLNRASYPPGWARRVFWALMQAGYEAAKDGMPRHQIVDAIMTSLTSGIITLP | Nc1ccc2c(c1)nc1c(c2)ccc(c1)N | 2.1895 | 5.659655 | Nc1ccc2cc3ccc(N)cc3nc2c1 | -0.542603 |
MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGL | NC1=NC=C2C(=NC(=C(C2)c2c(Br)cccc2Br)N)N1 | 0.00088 | 9.055517 | NC1=NC=C2CC(c3c(Br)cccc3Br)=C(N)N=C2N1 | 1.634413 |
LVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHV | ONC(=O)CCCCC[C@H](C(=O)NCCC1=C(N=C2[C@@H]1C=CC=C2)c1ccccc1)NC(=O)CC1=C(C)N=C2C1=CC(=CC2)OC | 0.16 | 6.79588 | COC1=CCC2=NC(C)=C(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCC3=C(c4ccccc4)N=C4C=CC=C[C@@H]43)C2=C1 | 0.185807 |
LVPVYIYSPEYVSMCDSLAKIPKRADMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHV | ONC(=O)CCCCC[C@H](C(=O)NCCC1=c2ccccc2=N[C@H]1c1ccccc1)NC(=O)CC1=C(C)N=C2C1=CC(=CC2)OC | 0.16 | 6.79588 | COC1=CCC2=NC(C)=C(CC(=O)N[C@H](CCCCCC(=O)NO)C(=O)NCCC3=c4ccccc4=N[C@H]3c3ccccc3)C2=C1 | 0.185807 |
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI | NC(=O)[C@@H](/N=C/c1ccc(cc1)OCc1cccc(c1)F)C | 0.45 | 6.346787 | C[C@H](/N=C/c1ccc(OCc2cccc(F)c2)cc1)C(N)=O | -0.102097 |
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI | O=Cc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl | 0.4 | 6.39794 | O=Cc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | -0.069304 |
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTI | CNCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl | 0.1 | 7 | CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | 0.316664 |
NKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLI | C=NCc1cc(=O)oc2c1ccc(c2)OCc1cccc(c1)Cl | 0.1 | 7 | C=NCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12 | 0.316664 |
SHMSTGDFLTKGIELVQKAIDLDTATQYEEAYTAYYNGLDYLMLALKYEKNPKSKDLIRAKFTEYLNRAEQLKKHLESEEAN | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N)C=O)CCCCN)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)CC(=O)O)CC(=O)O)CC(=O)O)CC(C)C)CCC(=O)N)C)CCCN=C(N)N)CC(C)C)CC(=O)N)CC(C)C | 28 | 4.552842 | CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCC(N)=O)[C@@H](C)O | -1.252157 |
DKWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSI | CO[C@@H](C(=O)n1cc2c(c1)c(n[nH]2)NC(=O)c1ccc(cc1)N1CCN(CC1)C)c1ccccc1 | 0.005 | 8.30103 | CO[C@@H](C(=O)n1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2c1)c1ccccc1 | 1.150727 |
KWEMERTDITMKHKLGGGQYGEVYEGVWKKYSLTVAVKTLKEDTMEVEEFLKEAAVMKEIKHPNLVQLLGVCTREPPFYIIIEFMTYGNLLDYLRECNRQEVNAVVLLYMATQISSAMEYLEKKNFIHRDLAARNCLVGENHLVKVADFGLSRLMTGDTYTAHAGAKFPIKWTAPESLAYNKFSIKSDVWAFGVLLWEIATYGMSPYPGIDLSQVYELLEKDYRMERPEGCPEKVYELMRACWQWNPSDRPSFAEIHQAFETMFQESSI | CO[C@@H](C(=O)N1C[C@H]2C(=NN=C2NC(=O)c2ccc(cc2)N2CCN(CC2)C)C1)c1ccccc1 | 0.005 | 8.30103 | CO[C@@H](C(=O)N1CC2=NN=C(NC(=O)c3ccc(N4CCN(C)CC4)cc3)[C@H]2C1)c1ccccc1 | 1.150727 |
GSMDKNELVQKAKLAEQAERYDDMAACMKSVTEQGAELSNEERNLLSVAYKNVVGARRSSWRVVSSIEQKAEKKQQMAREYREKIETELRDICNDVLSLLEKFLIPNASQAESKVFYLKMKGDYYRYLAEVAAGDDKKGIVDQSQQAYQEAFEISKKEMQPTHPIRLGLALNFSVFYYEILNSPEKACSLAKTAFDEAIAELDTLSEESYKDSTLIMQLLRDNLTLWT | NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]([C@H](OP(=O)(O)O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)C)C=O)[C@H](O)C)[C@H](O)C)C)CO)N | 0.261 | 6.58336 | CC(C)[C@@H](C=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)OP(=O)(O)O)[C@@H](C)O)[C@@H](C)O | 0.049564 |
SKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQAAKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVRAERNVLIFDLGGGTFDVSILTTEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDFFNGKELNKSINPDEAVAYGAAVQAAILSG | O[C@@H]1[C@@H](CO[P@@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 0.28 | 6.552842 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.03 |
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 24.5 | 4.610834 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.21498 |
EHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATTKNRFVV | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1[nH]c(N)nc2=O)Cc1ccccc1)COP(=O)(O)O | 6.95 | 5.158015 | Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2Cc1ccccc1 | -0.864194 |
EHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATTKNRFVV | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1CN(c2c1[nH]c(N)nc2=O)Cc1ccc(cc1)F)COP(=O)(O)O | 1.96 | 5.707744 | Nc1nc(=O)c2c([nH]1)N([C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2Cc1ccc(F)cc1 | -0.511774 |
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG | O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 12.5 | 4.90309 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.027621 |
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLTGG | O[C@@H]1[C@@H](CO[P@](=O)(O[P@@](=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N | 12.5 | 4.90309 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.027621 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | C[As](C)C.CCO[C@H](C(F)(F)F)c1ccccc1N(=O)=O | 29 | 4.537602 | CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F.C[As](C)C | -1.261927 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPSKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | C[As](CCO[C@H](C(F)(F)F)c1ccccc1N(=O)=O)C.C | 29 | 4.537602 | C.C[As](C)CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F | -1.261927 |
SELLVNTKSGKVMGTRVPVLSSHISAFLGIPFAEPPVGNMRFRRPEPKKPWSGVWNASTYPNNCQQYVDEQFPGFSGSEMWNPNREMSEDCLYLNIWVPSPRPKSTTVMVWIYGGGFYSGSSTLDVYNGKYLAYTEEVVLVSLSYRVGAFGFLALHGSQEAPGNVGLLDQRMALQWVHDNIQFFGGDPKTVTIFGESAGGASVGMHILSPGSRDLFRRAILQSGSPNCPWASVSVAEGRRRAVELGRNLNCNLNSDEELIHCLREKKPQELIDVEWNVLPFDSIFRFSFVPVIDGEFFPTSLESMLNSGNFKKTQILLGVNKDEGSFFLLYGAPGFSKDSESKISREDFMSGVKLSVPHANDLGLDAVTLQYTDWMDDNNGIKNRDGLDDIVGDHNVICPLMHFVNKYTKFGNGTYLYFFNHRASNLVWPEWMGVIHGYEIEFVFGLPLVKELNYTAEEEALSRRIMHYWATFAKTGNPNEPHSQESKWPLFTTKEQKFIDLNTEPMKVHQRLRVQMCVFWNQFLPKLLNAT | C[As](CCO[C@H](C(F)(F)F)c1ccccc1N(=O)=O)C.C | 0.02 | 7.69897 | C.C[As](C)CCO[C@@H](c1ccccc1[N+](=O)[O-])C(F)(F)F | 0.764759 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | O=c1cc(CCc2ccc3c(c2)N=CC3)nc([nH]1)N | 86 | 4.065502 | Nc1nc(CCc2ccc3c(c2)N=CC3)cc(=O)[nH]1 | -1.564581 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | COc1cccc(c1)c1cccc(c1)[C@@]1(C)N[C@@H](N)N(C(=O)C1)C | 0.63 | 6.200659 | COc1cccc(-c2cccc([C@]3(C)CC(=O)N(C)[C@H](N)N3)c2)c1 | -0.195776 |
FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYN | COc1cccc(c1)c1cccc(c1)CC[C@]1(C)CC(=O)N(C(=N1)N)C | 0.42 | 6.376751 | COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1 | -0.082888 |
PILKEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHVPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILVY | CC[C@H]1[C@@H](OC=C([C@H]1CCNCCC1=CN=C2C1=CCC=C2)C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O | 0.003 | 8.522879 | CC[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCNCCC1=CN=C2C=CCC=C12 | 1.292949 |
SHMDIRQMNKTHLEHWRGLRKQLWPGHPDDAHLADGEEILQADHLASFIAMADGVAIGFADASIRHDYVNGCDSSPVVFLEGIFVLPSFRQRGVAKQLIAAVQRWGTNKGCREMASDTSPENTISQKVHQALGFEETERVIFYRKRC | O=C(NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@H]([C@@H]([C@H]2O)O)N)[C@@H]([C@H]([C@@H]1O)O)N)CCSC/C=N\C(=O)CCNC(=O)[C@@H](C(CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O | 41 | 4.387216 | CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)/N=C\CSCCC(=O)NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | -1.358337 |
MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS | CCCCCCCCCC(=O)N[C@H]1CCSC1=O | 432.350006 | 3.364165 | CCCCCCCCCC(=O)N[C@H]1CCSC1=O | -2.014194 |
GVEITEGVTVTAKGNTEGNTADLAIDGDLSTYWESSNDYKWIEVDLGGIYELSKIEIFNKDEAVYKYNIYASEDGENFNKIAYKNNDNVSDSNGNMHTIDNVRAGKIRIDVVQNSNSDRVNIAEINVFGKNTGESLPEVKKIATSNFSETPWATEYEKFNSDSAYANEKTLNEIKNLVGRVIGREFKDKFIFEIRDQLNGNDVFEVSDSGDGKVLIKGNNGVSLASGFNYYLKNYCNVSYNPIMGSNLKMPETMPSVGERVVIDTPYEHRYALNFCTYSYTMSFWDWDQYEEFLDWCAMNGVNLVLDIIGQEEVLRRTLNEFGYSDEEVKEFISGPAYFAWFYMQNMTGFGGPLPNDWFEQRAELGRKMHDRMQSFGINPVLQGYSGMVPRDFKEKNQEAQTISQGGWCGFDRPDMLKTYVNEGEADYFQKVADVFYEKQKEVFGDVTNFYGVDPFHEGGNTGDLDNGKIYEIIQNKMIEHDNDAVWVIQNWQGNPSNNKLEGLTKKDQAMVLDLFSEVSPDWNRLEERDLPWIWNMLHNFGGRMGMDAAPEKLATEIPKALANSEHMVGIGITPEAINTNPLAYELLFDMAWTRDQINFRTWTEDYIERRYGKTNKEILEAWNIILDTAYKKRNDYYQGAAESIINARPGFGIKSASTWGHSKIVYDKSEFEKAIEIFAKNYDEFKDSDAFLYDFADILKQLLANSAQEYYEVMCNAYNNGNGEKFKFVSGKFLELIKLQERVLSTRPEFLIGNWIEDARTMLKDSDDWTKDLFEFNARALVTTWGSRNNADGGGLKDYSNRQWSGLTEDYYYARWEKWINGLQAELDGGAKAPNIDWFKMEYDWVNKKSDTDKLYPTEASNENLGELAKIAMESYSVTNMD | OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)NC(=O)C | 0.0036 | 8.443698 | CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@@H]1O | 1.242188 |
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE | CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(C(C)C)c(cc1O)O | 0.021 | 7.677781 | CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1 | 0.751175 |
Subsets and Splits