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
|
|---|---|---|---|---|---|
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | CN1C[C@H](CC1=O)CC(=O)OC | 2,120 | 2.673664 | COC(=O)C[C@H]1CC(=O)N(C)C1 | -2.456859 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | Cc1c(c(on1)C)c2ccc3c(c2)ncc(c3Nc4ccccc4C(C)(C)C)C(=O)O | 1.26 | 5.89963 | Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2c1 | -0.38876 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccccc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN(CC7)C | 0.3 | 6.522879 | CC(C)Oc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C | 0.010792 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | Cn1cc(cn1)c2ccc3c(c2)C(=CN(C3=O)C)c4cccc(c4)NS(=O)(=O)C | 0.05 | 7.30103 | Cn1cc(-c2ccc3c(=O)n(C)cc(-c4cccc(NS(C)(=O)=O)c4)c3c2)cn1 | 0.509648 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | CN1C=C(c2c(cc(s2)C(=O)N3CCN(CC3)S(=O)(=O)C)C1=O)c4ccc(c(c4)OC)OC | 19.950001 | 4.700057 | COc1ccc(-c2cn(C)c(=O)c3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)sc23)cc1OC | -1.157781 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | CC[C@@H]1C(=O)N(c2cnc(nc2N1C3CCCC3)N(C)c4ccc(cc4OC)C(=O)NC5CCN(CC5)C)C | 0.13 | 6.886056 | CC[C@@H]1C(=O)N(C)c2cnc(N(C)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1 | 0.243617 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | CCCCc1c(nc2nc(nn2c1C)SCc3nc4c(n3CC)C(=O)NC(=O)N4CCCC)C | 1.4 | 5.853872 | CCCCc1c(C)nc2nc(SCc3nc4c(c(=O)[nH]c(=O)n4CCCC)n3CC)nn2c1C | -0.418095 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | Cc1cc2c(cc1NS(=O)(=O)c3cc(ccc3OC)Br)c(no2)C | 0.62 | 6.207608 | COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1C | -0.191322 |
SNANPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP | Cc1c(c(on1)C)c2cc3c(c(c(cn3)C(=O)O)Nc4ccccc4C(C)(C)C)nc2OC | 0.501 | 6.300162 | COc1nc2c(Nc3ccccc3C(C)(C)C)c(C(=O)O)cnc2cc1-c1c(C)noc1C | -0.131987 |
SMIFSVQELSCGGKSMLSPTTRNMGASLSPQPDVSGELNTEALTRIVERLESEIIDGSWIHISYEETDLEMMPFLVAQANKKYPELNLKFVMSVHELVSSIKETRMEGVESARFLVNMGSSGIHISVVDFRVMDGKTSVILFEPAACSAFGPALALRTKAALEREQLPDCYFAMVELDIQRSSSECGIFSLALAKKLQLEFMNLVKIHEDNICERLCGEEPFLPSDKADRYLPVSFYKHTQGAQRLNEYVEANPAAGSSIVNKKNETLYERFDNNAVMLNDKKLSISAHKKRIAEYKSLLKP | C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O | 1.42 | 5.847712 | O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O | -0.422044 |
MHFLAALLAVLPLVSGSPVPEKRSGCALPSTYKWTSTGPLASPKSGLVALRDYSHVIYNGQHLVYGSTANTAGSYGSMNFGLFSDWSEMSSASQNTMSTGAVAPTIFYFAPKSVWILAYQWGPYAFSYRTSTDPSNANGWSSPQPLFTGTISGSSTGVIDQTVIGDSENMYLFFAGDNGHIYRASMPIGDFPGSFGSASTIVLSDSTNNLFEAVEVYTVEGQNQYLMIVEAIGANGRYFRSFTASSLGGTWTAQASTESNPFAGKANSGATWTNDISSGDLVRTNPDQTQTIDACNLQFLYQGRSTSSGGDYNLLPYQPGLLTLA | C1[C@@H]([C@H]([C@@H](N1)CO)O)O | 24 | 4.619789 | OC[C@@H]1NC[C@H](O)[C@H]1O | -1.209239 |
MQQQCDTVSAWQSLRGPGTGGYYLFKTTEGGKTDCTYVKGSNFNDAAQTATYTYGNLGSGNQLTQQTASASISGNAIVVGTDHSEVLYSDGSTCDVVRLNGQIELWIHSSATSNTGNLNSCCTDKFNQEKGSRPEHVVYRSTCPNLPQ | c1c(nc[nH]1)CCN | 0.0071 | 8.148742 | NCCc1c[nH]cn1 | 1.053098 |
SMHSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | Cc1ccc(cc1N(c2cn(c3c2cccc3)C(=O)C)C(=O)C)O | 24 | 4.619789 | CC(=O)N(c1cc(O)ccc1C)c1cn(C(C)=O)c2ccccc12 | -1.209239 |
SMHSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | CCC(=O)c1cc([nH]c1)C(=O)OC | 100 | 4 | CCC(=O)c1c[nH]c(C(=O)OC)c1 | -1.606573 |
SMHSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | CN1C=C(C=CC1=O)C(=O)Nc2ccc3c(c2)N(C(=O)O3)CCN(C)C | 17 | 4.769551 | CN(C)CCn1c(=O)oc2ccc(NC(=O)c3ccc(=O)n(C)c3)cc21 | -1.11323 |
SMHSDLTFCEIILMEMESHDAAWPFLEPVNPRLVSGYRRIIKNPMDFSTMRERLLRGGYTSSEEFAADALLVFDNCQTFNEDDSEVGKAGHIMRRFFESRWEEFY | CCOC(=O)C1=CN(C(=O)C=C1Cl)C | 51 | 4.29243 | CCOC(=O)c1cn(C)c(=O)cc1Cl | -1.419102 |
MSAQSALSGLGAKLLSGEVEVVDCTGVLGPNTPILQLPPDFAKNTPKVEIHKISEYDSDGPFFAWNWMVLGEHSGTHFDAPHHWITGKDYSDGFTDTLDVQRLIAPVNVIDCSKESAADPDFLLTADLIKAWEAEHGEIGAGEWVVMRTDWDKRAGDEAAFLNADETGPHSPGPTPDAIEYLLSKKIVGWGSQCIGTDAGQAGGMEPPFPAHNLLHRDNCFGLASLANLDKLPAKGAILIAAPLKIERGTGSPIRALALVPKA | c1ccc(c(c1)C(=O)C(=O)O)S | 10 | 5 | O=C(O)C(=O)c1ccccc1S | -0.965494 |
MGHHHHHHHHHHSSGHIDDDKHMGGYSMHQLQGNKEYGSEKKGFLLKKSDGIRKVWQRRKCAVKNGILTISHATSNRQPAKLNLLTCQVKPNAEDKKSFDLISHNRTYHFQAEDEQDYIAWISVLTNSKEEALTMAFRGEQSTGENSLED | CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC | 7 | 5.154902 | CCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]1O)OC(=O)CCC | -0.866189 |
MNAKEIVVHALRLLENGDARGWCDLFHPEGVLEYPYPPPGYKTRFEGRETIWAHMRLFPEYMTIRFTDVQFYETADPDLAIGEFHGDGVHTVSGGKLAADYISVLRTRDGQILLYRLFFNPLRVLEPLGLEHHHHHH | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O | 0.168 | 6.774691 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O | 0.172223 |
MKHHHHHHMKQNSPLDEENLTQENQDRGTHVDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O | 0.6 | 6.221849 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO | -0.182192 |
MKHHHHHHMKQNSPLDEENLTQENQDRGTHVDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 3.8 | 5.420217 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -0.696102 |
MKHHHHHHMKQNSPLDEENLTQENQDRGTHVDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O | 9.6 | 5.017729 | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | -0.954128 |
MKHHHHHHMKQNSPLDEENLTQENQDRGTHVDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNTTLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O | 41.599998 | 4.380907 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12 | -1.362382 |
MTADVLKALPPDVRTLKLSGHVGFDSLPDQLVNKAISQGFVFNILCVGETGIGKSTLLETLFNQKFDFSPSTHDLTDPKLKAVTYDLKEANVKLKLTVVETCGYGDQINKENNIKPVVDYIDNQFENYLQEELKMKRSMQAFHDTRVHVCLYFIAPTGHSLKSIDLVAMKKLENKVNVIPVIAKSDTITKSELQKFKARILSEIQSNEIGIYQFPTDDEAVSETNSVMNQHIPFAVVGSSEEVKINGKTVRVRQYPWGSVQVENENHCDFVRLREMLLRVNMEDLRERTHGVHYETYRRQRLIEMGFRDDEKMSLQETYEKRRELQRKELQQKEEEMRQMFVQRVKEKEQVLKEAERELQTKFESLKKTHAEEKKKLEEKKRFLEEEIAAFERRKQLAEQARQGNLTMKKRK | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 115 | 3.939302 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.645485 |
MTADVLKALPPDVRTLKLSGHVGFDSLPDQLVNKAISQGFVFNILCVGETGIGKSTLLETLFNQKFDFSPSTHDLTDPKLKAVTYDLKEANVKLKLTVVETCGYGDQINKENNIKPVVDYIDNQFENYLQEELKMKRSMQAFHDTRVHVCLYFIAPTGHSLKSIDLVAMKKLENKVNVIPVIAKSDTITKSELQKFKARILSEIQSNEIGIYQFPTDDEAVSETNSVMNQHIPFAVVGSSEEVKINGKTVRVRQYPWGSVQVENENHCDFVRLREMLLRVNMEDLRERTHGVHYETYRRQRLIEMGFRDDEKMSLQETYEKRRELQRKELQQKEEEMRQMFVQRVKEKEQVLKEAERELQTKFESLKKTHAEEKKKLEEKKRFLEEEIAAFERRKQLAEQARQGNLTMKKRK | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 146 | 3.835647 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.711936 |
GVQEILSRAGIFQGVDPTAVNNLIQDMETVRFPRGATIFDEGEPGDRLYIITSGKVKLARHAPDGRENLLTIMGPSDMFGELSIFDPGPRTSSAVCVTEVHAATMNSDMLRNWVADHPAIAEQLLRVLARRLRRTNASLADLIFTDVPGRVAKTLLQLANRFGTQEAGALRVNHDLTQEEIAQLVGASRETVNKALATFAHRGWIRLEGKSVLIVDTEHLARRAR | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@](=O)(O4)O)O)N | 17 | 4.769551 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@H]2[C@H]1O | -1.11323 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2CCCCn4c5ccc(cc5nc4NC(=O)c6cc(nn6CC)C)C(=O)N)C(=O)N | 0.0016 | 8.79588 | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)ccc21 | 1.467965 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | c1nc(c2c(n1)n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6N=C(NC7=O)N)O)O)O)N | 0.17 | 6.769551 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1 | 0.168928 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | CCn1c(cc(n1)C)C(=O)Nc2nc3cc(ccc3n2C[C@@H](c4ccccc4)O)C(=O)N | 14 | 4.853872 | CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@H](O)c1ccccc1 | -1.059173 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N | 4.63 | 5.334419 | Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1 | -0.751105 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O | 3.12 | 5.505846 | Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C | -0.641207 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O | 1.99 | 5.701147 | Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C | -0.516003 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | Cc1ccc2c(c1C)Oc3c(cccc3C2=O)CC(=O)O | 0.99 | 6.004365 | Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C | -0.321617 |
FNVAHGLAWSYYIGYLRLILPELQARIRTYNQHYNNLLRGAVSQRLYILLPLDCGVPDNLSMADPNIRFLDKLPQQTGDRAGIKDRVYSNSIYELLENGQRAGTCVLEYATPLQTLFAMSQYSQAGFSREDRLEQAKLFCRTLEDILADAPESQNNCRLIAYQEPADDSSFSLSQEVLRHLRQEEKEEVTV | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O[C@@H]5[C@@H]([C@@H](COP(=O)(O4)O)O[C@H]5n6cnc7c6NC(=NC7=O)N)O)O)O)N | 5.3 | 5.275724 | Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@@H](COP(=O)(O)O[C@@H]3[C@@H]4O)O[C@@H](n3cnc4c(N)ncnc43)[C@@H]5O)c2[nH]1 | -0.788733 |
GITIPRNPGCPNSEDKNFPRTVMVNLNIHNRNTNTNPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVTPIVHHVA | CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)-c4cccc(c4)CCC(=O)N1)NC(=O)c5ccnn5C | 0.009 | 8.045757 | CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)-c2cccc(c2)CCC(=O)N1 | 0.987077 |
GITIPRNPGCPNSEDKNFPRTVMVNLNIHNRNTNTNPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVTPIVHHVA | Cn1c(ccn1)C(=O)N[C@@H](Cc2ccccc2F)C(=O)Nc3ccc(cc3)CCNC(=O)CC4(CCCC4)CC(=O)N(C)C | 1.14 | 5.943095 | CN(C)C(=O)CC1(CC(=O)NCCc2ccc(NC(=O)[C@H](Cc3ccccc3F)NC(=O)c3ccnn3C)cc2)CCCC1 | -0.360895 |
GITIPRNPGCPNSEDKNFPRTVMVNLNIHNRNTNTNPKRSSDYYNRSTSPWNLHRNEDPERYPSVIWEAKCRHLGCINADGNVDYHMNSVPIQQEILVLRREPPHCPNSFRLEKILVSVGCTCVTPIVHHVA | CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@H](Cc3cc(ccc3Cl)Oc4ccc(cc4)C5(CCCC5)CC(=O)N1)NC(=O)c6ccnn6C | 0.034 | 7.468521 | CNC(=O)[C@H]1Cc2ccc(cc2)NC(=O)[C@@H](NC(=O)c2ccnn2C)Cc2cc(ccc2Cl)Oc2ccc(cc2)C2(CCCC2)CC(=O)N1 | 0.617023 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)CNC(=[NH2+])N | 0.11 | 6.958607 | NC(=[NH2+])NC[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 0.290128 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | [H]/N=C(N)/N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl | 0.25 | 6.60206 | [H]/N=C(\N)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 0.061553 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | c1ccc2c(c1)C[C@@H]([C@H]2NC(=O)C(=O)Nc3ccc(c(c3)F)Cl)N | 1.9 | 5.721246 | N[C@H]1Cc2ccccc2[C@@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | -0.503118 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | Cc1c(sc(n1)[C@H]([C@H]2CCCCN2)NC(=O)c3ccc([nH]3)c4ccc(cc4)Cl)CO | 0.27 | 6.568636 | Cc1nc([C@@H](NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)[C@H]2CCCCN2)sc1CO | 0.040126 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | [H]/N=C(/N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc3ccc(c(c3)F)Cl | 0.3 | 6.522879 | [H]/N=C(/N)N[C@@H]1Cc2ccccc2[C@H]1NC(=O)C(=O)Nc1ccc(Cl)c(F)c1 | 0.010792 |
VWKDADTTLFCASDAKAHETEVHNVWATHACVPTDPNPQEIHLENVTENFNMWKNNMVEQMQEDVISLWDQSLQPCVKLTGGSVIKQACPKISFDPIPIHYCTPAGYVILKCNDKNFNGTGPCKNVSSVQCTHGIKPVVSTQLLLNGSLAEEEIIIRSENLTNNAKTIIVHLNKSVEINCTRPSNGGSGSGGDIRKAYCEINGTKWNKVLKQVTEKLKEHFNNKTIIFQPPSGGDLEITMHSFNCRGEFFYCNTTQLFNNTCIGNETMKGCNGTITLPCKIKQIINMWQGTGQAMYAPPIDGKINCVSNITGILLTRDGGANNTSNETFRPGGGNIKDNWRSELYKYKVVQIE | CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C | 0.3 | 6.522879 | CN1C(C)(C)CC(NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)CC1(C)C | 0.010792 |
MHHHHHHTLGDQGGQGQEPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGGKRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGSGAQVVGPMGQPLQVL | CC(C)C[N@](C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N | 0.0002 | 9.69897 | CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 | 2.046916 |
MHHHHHHTLGDQGGQGQEPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGGKRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGSGAQVVGPMGQPLQVL | O=C(NC(C(=O)NC(C(O)CC(O)NC(C(=O)NC(C(O)CCO)CC(C)C)C)CC(C)C)C(C)C)C(NC(=O)C)C(C)C | 0.712 | 6.14752 | CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(O)NC(C)C(=O)NC(CC(C)C)C(O)CCO)C(C)C)C(C)C | -0.229843 |
MHHHHHHTLGDQGGQGQEPPPEPRITLKVGGQPVTFLVDTGAQHSVLTQNPGPLSDKSAWVQGATGGKRYRWTTDRKVHLATGKVTHSFLHVPDCPYPLLGRDLLTKLKAQIHFEGSGAQVVGPMGQPLQVL | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4 | 0.102 | 6.9914 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C | 0.311151 |
VFKKVLLTGTSEESFTAAADDAIDRAEDTLDNVVWAEVVDQGVEIGAVEERTYQTEVQVAFELD | Cc1cc2c(cc1C)nc3c(n2)C(=O)NC(=O)N3 | 0.00988 | 8.005243 | Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C | 0.961104 |
VFKKVLLTGTSEESFTAAADDAIDRAEDTLDNVVWAEVVDQGVEIGAVEERTYQTEVQVAFELD | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O | 0.03576 | 7.446602 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | 0.602971 |
VFKKVLLTGTSEESFTAAADDAIDRAEDTLDNVVWAEVVDQGVEIGAVEERTYQTEVQVAFELD | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C | 0.01757 | 7.755228 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C | 0.800825 |
SMKRGRGGRVDPFEFVTYSGEEIKESSSEERVKEGANKSSPTRTRILSAALSPAERAIFDVPIEKWLSIDRSSLSGWKCAVPRPVTIEQLRPVDPSDAILRHIALYRGPVTDLQLDAIVNAANTRCLGGGGVDGAIHRVAGPLLLRECATFNGCQTGECRLTKGYQLPARYVLHTVGPVGERPDMLRKCYRSILSLALKNGLRSIGFCCVSTGVYGYPLLPATRIALGETRKFLEEHGGALDMCCFACFQEDEYKTYEKCVGKSSL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@H](O4)O)O)O)O)O)N | 1.265823 | 5.897627 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.390044 |
SMKRGRGGRVDPFEFVTYSGEEIKESSSEERVKEGANKSSPTRTRILSAALSPAERAIFDVPIEKWLSIDRSSLSGWKCAVPRPVTIEQLRPVDPSDAILRHIALYRGPVTDLQLDAIVNAANTRCLGGGGVDGAIHRVAGPLLLRECATFNGCQTGECRLTKGYQLPARYVLHTVGPVGERPDMLRKCYRSILSLALKNGLRSIGFCCVSTGVYGYPLLPATRIALGETRKFLEEHGGALDMCCFACFQEDEYKTYEKCVGKSSL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 1,851.851807 | 2.732394 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -2.419208 |
MDFECQFVCELKELAPVPALLIRTQTTMSELGSLFEAGYHDILQLLAGQGKSPSGPPFARYFGMSAGTFEVEFGFPVEGGVEGSGRVVTGLTPSGKAASSLYIGPYGEIEAVYDALMKWVDDNGFDLSGEAYEIYLDNPAETAPDQLRTRVSLMLHESLEHHHHHH | CCNc1cc2c(cc1C)C(=C3C=C(/C(=[NH+]CC)/C=C3O2)C)c4ccccc4C(=O)OCC | 0.78 | 6.107905 | CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OCC)c2cc1C | -0.255239 |
MGSSHHHHHHSSGRENLYFQGMRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIKIK | c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O)O)O | 25.1 | 4.600326 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -1.221716 |
EFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | [C-]#[O+] | 0.000003 | 11.468521 | [C-]#[O+] | 3.181338 |
EFAKPEDAVKYRQSALTLMASHFGRMTPVVKGQAPYDAAQIKANVEVLKTLSALPWAAFGPGTEGGDARPEIWSDAASFKQKQQAFQDNIVKLSAAADAGDLDKLRAAFGDVGASCKACHDAYRKKK | [C-]#[O+] | 28,000 | 1.552842 | [C-]#[O+] | -3.175394 |
MSSSPAVKGLTDEEQKTLEPVIKTYHQFEPDPTTCTSLITQRIHAPASVVWPLIRRFDNPERYKHFVKRCRLISGDGDVGSVREVTVISGLPASTSTERLEFVDDDHRVLSFRVVGGEHRLKNYKSVTSVNEFLNQDSGKVYTVVLESYTVDIPEGNTEEDTKMFVDTVVKLNLQKLGVAATSAPMHDDE | C[C@@H](CC(=O)O)/C=C/[C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O | 4.504 | 5.346402 | C[C@H](/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)CC(=O)O | -0.743423 |
SKTVSTINSTDALAMVEHSSELTLSITTPVGTKFVCRTPFIGTHTDKFLLVEMPKISADDLQYFFQEGFWMNIRAISPRGEGALIHFRSQLMHILQEPVPMAFLSIPNTMQVSQRRKEPRFELNLAGKVLFDEHRGDCELRDLSRSGCRFITPPLGKTYQVGDLVALEIFSDLRGTKTFPPLTGKICNLQRSLHHARYGLEFNEEGRNNAKNLLAQLKFNGTKLTLN | O=P1([O-])OC2C(O)C(n3c4N=C(N)NC(=O)c4nc3)OC2COP(=O)([O-])OC2C(O)C(n3c4N=C(N)NC(=O)c4nc3)OC2CO1 | 0.0551 | 7.258848 | Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C(COP(=O)([O-])OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1 | 0.482606 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | c1c2cc(c3c1CCC(=O)N3)OC/C=C/CO[C@H]4C[C@H](N(C4)c5cc(n6c(n5)c(cn6)C#N)N2)CO | 0.0065 | 8.187087 | N#Cc1cnn2c3cc(nc12)N1C[C@H](C[C@H]1CO)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3 | 1.07768 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc(cc3)Cl)Cl)C | 18.648001 | 4.729368 | Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1 | -1.138991 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | CC(=O)Nc1cc(ccc1N2CC[C@H](C2)N(C)C)Nc3cc(n4c(n3)c(cn4)C#N)NC5CC5 | 61 | 4.21467 | CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@@H](N(C)C)C1 | -1.468952 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | c1cc2c(cc1Br)/C(=C/3C(=O)N(C(=S)S3)[C@H](CC(=O)O)C(=O)O)/C(=O)N2 | 138 | 3.860121 | O=C(O)C[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S | -1.696246 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | CC(C)NC(=O)Cn1cc(c2c1cc(cc2)NC(=S)NCCc3c[nH]c4c3cccc4)CN5CCN(CC5)C | 219 | 3.659556 | CC(C)NC(=O)Cn1cc(CN2CCN(C)CC2)c2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 | -1.824824 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | C[C@@H]1C[C@@H](CN(C1)c2ncc(c(n2)Nc3ccc4c(c3)C=C(C(=O)N4C)OCC(=O)NC)Cl)C | 0.003 | 8.522879 | CNC(=O)COc1cc2cc(Nc3nc(N4C[C@@H](C)C[C@@H](C)C4)ncc3Cl)ccc2n(C)c1=O | 1.292949 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | c1ccc(c(c1)Nc2ncnc(n2)N)Cl | 829 | 3.081445 | Nc1ncnc(Nc2ccccc2Cl)n1 | -2.195439 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | CN1CCN(CC1)Cc2cn(c3c2ccc(c3)NC(=S)NCCc4c[nH]c5c4cccc5)CC(=O)N6CCOCC6 | 44 | 4.356547 | CN1CCN(Cc2cn(CC(=O)N3CCOCC3)c3cc(NC(=S)NCCc4c[nH]c5ccccc45)ccc23)CC1 | -1.377998 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | c1cc2c(cc1Nc3cc(nc4n3ncc4C#N)N5CCC[C@H]5CC(=O)O)CCC(=O)N2 | 1.1 | 5.958607 | N#Cc1cnn2c(Nc3ccc4c(c3)CCC(=O)N4)cc(N3CCC[C@H]3CC(=O)O)nc12 | -0.350951 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | Cc1cc(n(n1)c2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl)C | 0.632 | 6.199283 | Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc4c(c3)CC(=O)N4)n2)n1 | -0.196659 |
DSQIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKAS | c1cc(ccc1Nc2c(cnc(n2)Nc3ccc(c(c3)Cl)C(=O)O)Cl)F | 2.9 | 5.537602 | O=C(O)c1ccc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cc1Cl | -0.620849 |
GSHMKNVSGSVKLWVDTTQVPYYKKIVANFNKKYPDVKVKVTQSPNGSANAKTDVGKDPAKAADVFEVANDQLGSMAEAGYINPLSPDATKAVKNNNVAVASEGVTWKGKMFAYPFAEQAQTIYYNKSKLTADDVKTWDGLTAKGVLATDFTNAYNFYPVFLSAGTQLYGKTGETVKGTDVNSAKGEQAMAWFAQQKSNKGVMQTSNALNQLKSGKAAAILDGPWNSANIKKILGKNFAVAPYPTIKLDGKDVQMQAFLGIETFAVNSHASGSNQKAAATLASFITNKESQLIVYDHSGQIPVDKTAQKSSKVASDPVAGAVMTMAKPGNSTLMPKMPQMATFWNDAAPLINGAYTGSIPASQYSTKLDTFVKNISKAN | O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC(C2O)CO)O)OC(C1O)CO | 27 | 4.568636 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(CO)C4O)C3O)C2O)C(O)C(O)C1O | -1.242032 |
GSHMKNVSGSVKLWVDTTQVPYYKKIVANFNKKYPDVKVKVTQSPNGSANAKTDVGKDPAKAADVFEVANDQLGSMAEAGYINPLSPDATKAVKNNNVAVASEGVTWKGKMFAYPFAEQAQTIYYNKSKLTADDVKTWDGLTAKGVLATDFTNAYNFYPVFLSAGTQLYGKTGETVKGTDVNSAKGEQAMAWFAQQKSNKGVMQTSNALNQLKSGKAAAILDGPWNSANIKKILGKNFAVAPYPTIKLDGKDVQMQAFLGIETFAVNSHASGSNQKAAATLASFITNKESQLIVYDHSGQIPVDKTAQKSSKVASDPVAGAVMTMAKPGNSTLMPKMPQMATFWNDAAPLINGAYTGSIPASQYSTKLDTFVKNISKAN | OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2 | 49 | 4.309804 | OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O | -1.407964 |
GSHMKNVSGSVKLWVDTTQVPYYKKIVANFNKKYPDVKVKVTQSPNGSANAKTDVGKDPAKAADVFEVANDQLGSMAEAGYINPLSPDATKAVKNNNVAVASEGVTWKGKMFAYPFAEQAQTIYYNKSKLTADDVKTWDGLTAKGVLATDFTNAYNFYPVFLSAGTQLYGKTGETVKGTDVNSAKGEQAMAWFAQQKSNKGVMQTSNALNQLKSGKAAAILDGPWNSANIKKILGKNFAVAPYPTIKLDGKDVQMQAFLGIETFAVNSHASGSNQKAAATLASFITNKESQLIVYDHSGQIPVDKTAQKSSKVASDPVAGAVMTMAKPGNSTLMPKMPQMATFWNDAAPLINGAYTGSIPASQYSTKLDTFVKNISKAN | OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2 | 38 | 4.420217 | OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O | -1.337181 |
GSHMKNVSGSVKLWVDTTQVPYYKKIVANFNKKYPDVKVKVTQSPNGSANAKTDVGKDPAKAADVFEVANDQLGSMAEAGYINPLSPDATKAVKNNNVAVASEGVTWKGKMFAYPFAEQAQTIYYNKSKLTADDVKTWDGLTAKGVLATDFTNAYNFYPVFLSAGTQLYGKTGETVKGTDVNSAKGEQAMAWFAQQKSNKGVMQTSNALNQLKSGKAAAILDGPWNSANIKKILGKNFAVAPYPTIKLDGKDVQMQAFLGIETFAVNSHASGSNQKAAATLASFITNKESQLIVYDHSGQIPVDKTAQKSSKVASDPVAGAVMTMAKPGNSTLMPKMPQMATFWNDAAPLINGAYTGSIPASQYSTKLDTFVKNISKAN | O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O | 48 | 4.318759 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O | -1.402223 |
GSHMKNVSGSVKLWVDTTQVPYYKKIVANFNKKYPDVKVKVTQSPNGSANAKTDVGKDPAKAADVFEVANDQLGSMAEAGYINPLSPDATKAVKNNNVAVASEGVTWKGKMFAYPFAEQAQTIYYNKSKLTADDVKTWDGLTAKGVLATDFTNAYNFYPVFLSAGTQLYGKTGETVKGTDVNSAKGEQAMAWFAQQKSNKGVMQTSNALNQLKSGKAAAILDGPWNSANIKKILGKNFAVAPYPTIKLDGKDVQMQAFLGIETFAVNSHASGSNQKAAATLASFITNKESQLIVYDHSGQIPVDKTAQKSSKVASDPVAGAVMTMAKPGNSTLMPKMPQMATFWNDAAPLINGAYTGSIPASQYSTKLDTFVKNISKAN | OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2 | 136 | 3.866461 | OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O | -1.692182 |
SMCKPITGTINDLNQQVWTLQGQNLVAVPRSDSVTPVTVAVITCKYPEALEQGRGDPIYLGIQNPEMCLYCEKVGEQPTLQLKEQKIMDLYGQPEPVKPFLFYRAKTGRTSTLESVAFPDWFIASSKRDQPIILTSELGKSYNTAFELNIND | Cc1ccc(cc1N)c2cc(nc(n2)O[C@H](C(=O)O)C(c3ccccc3)(c4ccccc4)OC)C | 0.0676 | 7.170053 | COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(-c2ccc(C)c(N)c2)n1)C(=O)O | 0.425682 |
GSHMLPDPNGCLTAAGAFSSDERAAVYRAIETRRDVRDEFLPEPLSEELIARLLGAAHQAPSVGFMQPWNFVLVRQDETREKVWQAFQRANDEAAEMFSGERQAKYRSLKLEGIRKAPLSICVTCDRTRGGAVVLGRTHNPQMDLYSTVCAVQNLWLAARAEGVGVGWVSIFHESEIKAILGIPDHVEIVAWLCLGFVDRLYQEPELAAKGWRQRLPLEDLVFEEGWGVR | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 231 | 3.636388 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | -1.839677 |
AVAQQLRAESDFEQLPDDVAISANIADIEEKRGFTSHFVFVIEVKTKGGSKYLIYRRYRQFHALQSKLEERFGPDSKSSALACTLPTLPAKVYVGVKQEIAEMRIPALNAYMKSLLSLPVWVLMDEDVRIFFYQSPYDSEQVP | CCCC(=O)OC[C@@H](CO[P@](=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC | 5 | 5.30103 | CCCC(=O)OC[C@@H](CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCC | -0.77251 |
GPLGSSLQEKLLSYYRNRAAIPAGEQARAKQAAVDICAELRSFLRAKLPDMPLRDMYLSGSLYDDLQVVTADHIQLIVPLVLEQNLWSCIPGEDTIMNVPGFFLVRRENPEYFPRGSSYWDRCVVGGYLSPKTVADTFEKVVAGSINWPAIGSLLDYVIRPAPPPEALTLEVQYEKDKHLVIDFLPSVTLGDTVLVARPHRLAQYDNLWRLSLRPAETARLRALDQADSGCRSLCLKILKAICKSTPALGHLTASQLTNVILHLAQEEADWSPDMLADRFLQALRGLISYLEAGVLPSALNPKVNLFAELTPQEIDELGYTLYCSLSEPEVLLQT | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 0.5 | 6.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.131431 |
GPLGSSLQEKLLSYYRNRAAIPAGEQARAKQAAVDICAELRSFLRAKLPDMPLRDMYLSGSLYDDLQVVTADHIQLIVPLVLEQNLWSCIPGEDTIMNVPGFFLVRRENPEYFPRGSSYWDRCVVGGYLSPKTVADTFEKVVAGSINWPAIGSLLDYVIRPAPPPEALTLEVQYEKDKHLVIDFLPSVTLGDTVLVARPHRLAQYDNLWRLSLRPAETARLRALDQADSGCRSLCLKILKAICKSTPALGHLTASQLTNVILHLAQEEADWSPDMLADRFLQALRGLISYLEAGVLPSALNPKVNLFAELTPQEIDELGYTLYCSLSEPEVLLQT | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N | 3.8 | 5.420217 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.696102 |
GPLGSSLQEKLLSYYRNRAAIPAGEQARAKQAAVDICAELRSFLRAKLPDMPLRDMYLSGSLYDDLQVVTADHIQLIVPLVLEQNLWSCIPGEDTIMNVPGFFLVRRENPEYFPRGSSYWDRCVVGGYLSPKTVADTFEKVVAGSINWPAIGSLLDYVIRPAPPPEALTLEVQYEKDKHLVIDFLPSVTLGDTVLVARPHRLAQYDNLWRLSLRPAETARLRALDQADSGCRSLCLKILKAICKSTPALGHLTASQLTNVILHLAQEEADWSPDMLADRFLQALRGLISYLEAGVLPSALNPKVNLFAELTPQEIDELGYTLYCSLSEPEVLLQT | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | 2.9 | 5.537602 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.620849 |
MGSSHHHHHHSSGLVPRGSHMHQSSKKGKLSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPDEPLEPGPLPVSTAMPPGL | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)C(=O)O)Nc4ccc(cc4)Cl | 0.0044 | 8.356547 | CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C | 1.186318 |
MVNYCRLPCRGDNYHVGCGEPAYAQECGQSPRTRELLKEHRNEILSKINDVRDHVAKGSWGLPVAARMKVVVWDAELAGLAKRHTKGCVGETHACRNTERFWLPGQLNFKYSGDKLPRIKELIDDAVKKGHLQKHNITREIIENYRENGPNGDVKELALAISDRVTAVGCGLTTWEDGAKARALLTCNFSSQNTRGRPVYKIGNSPGEKCIEKDETYKNLCSATEPIDPNKSN | CCCCCC=C/CC=C/C=C/C=CC[C@H](CCCC(=O)O)O | 0.1333 | 6.87517 | CCCCCC=CCC=C/C=C/C=CC[C@@H](O)CCCC(=O)O | 0.236638 |
MQENQDGRYSLTYIYTGLSKHVEDVPAFQALGSLNDLQFFRYNSKDRKSQPMGLWRQVEGMEDWKQDSQLQKAREDIFMETLKDIVEYYNDSNGSHVLQGRFGCEIENNRSSGAFWKYYYDGKDYIEFNKEIPAWVPFDPAAQITKQKWEAEPVYVQRAKAYLEEECPATLRKYLKYSKNILDRQDPPSVVVTSHQAPGEKKKLKCLAYDFYPGKIDVHWTRAGEVQEPELRGDVLHNGNGTYQSWVVVAVPPQDTAPYSCHVQHSSLAQPLVVPWEAS | CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCCCCCCCCC(=O)O | 0.51 | 6.29243 | CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCCCC(=O)O)cccc12 | -0.136944 |
MERTLDRVGVFAATHAAVAASDPLQARALVLQLPGLNRNKDVPGIVGLLREFLPVRGLPSGWGFVEAAAAMRDIGFFLGSLKRHGHEPAEVVPGLEPVLLDLARATNLPPRETLLHVTVWNPTAADAQRSYTGLPDEAHLLESVRISMAALEAAIALTVELFDVSLRSPEFAQRSDELEAYLQKMVESIVYAYRFISPQVFYDELRPFYEPIRVGGQSYLGPGAVEMPLFVLEHVLWGSQSDDQTYREFKETYLPYVLPAYRAVYARFSGEPALIDRALDEARAVGTRDEHVRAGLTALERVFKVLLRFRAPHLKLAERAYEVGQSGPEIGSGGYAPSMLGELLTLTYAARSRVRAALDES | c1cc2c(c[nH]c2c(c1)Cl)C[C@@H](C(=O)O)N | 47.619049 | 4.322219 | N[C@@H](Cc1c[nH]c2c(Cl)cccc12)C(=O)O | -1.400005 |
TSHHGYQPFDMHNPFPAYKELRQEEPVMFDERIGYWVVTKYDDIKTTFDDWETFSSENAQAPVRKRGPQATQIMTDGGFTAYSGLSARIPPEHTRIRAIAQKAFTPRRYKALEPDIRAMVIDRVEKMLANDQHVGDMVSDLAYDIPTITILTLIGADISMVDTYKRWSDSRAAMTWGDLSDEEQIPHAHNLVEYWQECQRMVADAHAHGGDNLTADLVRAQQEGQEITDHEIASLLYSLLFAGHETTTTLISNCFRVLLDHPEQWQAILENPKLIPAAVDEVLRYSGSIVGWRRKALKDTEIGGVAIKEGDGVLLLMGSANRDEARFENGEEFDISRANAREHLSFGFGIHYCLGNMLAKLQAKICLEEVTRLVPSLHLVADKAIGFRENLSFRVPTSVPVTWNA | Cc1ccc(cc1)OP(=O)(O)O | 62 | 4.207608 | Cc1ccc(OP(=O)(O)O)cc1 | -1.47348 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CC[C@@H]1CC/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O | 0.00004 | 10.39794 | CC[C@@H]1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 2.495012 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OC | 0.0003 | 9.522879 | CO[C@H]1/C=C/CCN(C)C(=O)C[C@](O)(C(=O)NS(=O)(=O)N(C)C)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3 | 1.934028 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1cc2c(cc1C(=O)O)N(C[C@@]3(CCc4c3ccc(c4)Cl)CO2)CC5CCC5 | 0.04 | 7.39794 | O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCc3cc(Cl)ccc31)CO2 | 0.571775 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1cc2c(cc1[C@H](C(=O)O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5 | 0.01 | 8 | O=C(O)[C@H](O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2 | 0.957743 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(CCC4)c5cc(cc6c5ccn6C)C(=O)O)c7c(nn(c7C)C)C)Cl | 0.001 | 9 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)cc4c2ccn4C)C3=O)cc(C)c1Cl | 1.598822 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1cc2c(cc1C(=O)O)N(C[C@@H](CO2)c3ccc(cc3Cl)Cl)CC4CCC4 | 0.3 | 6.522879 | O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@H](c1ccc(Cl)cc1Cl)CO2 | 0.010792 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1ccccc1c2cccc3c2n(c(c3CCCOc4cccc5c4cccc5)C(=O)O)CCN6CCOCC6 | 0.021 | 7.677781 | Cc1ccccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12 | 0.751175 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | C[C@@H]1CCCC[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS1(=O)=O)O | 0.00014 | 9.853872 | C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O | 2.146221 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)O)O)O | 0.0006 | 9.221848 | CN1CC/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O | 1.741044 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CN1CC/C=C/[C@@H]([C@@H]2CC[C@H]2CN3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)[C@](CC1=O)(C(=O)NS(=O)(=O)N(C)C)O)OCCN7CC(C7)(F)F | 0.0003 | 9.522879 | CN1CC/C=C/[C@H](OCCN2CC(F)(F)C2)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)NS(=O)(=O)N(C)C)CC1=O | 1.934028 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CCCc1ccc(cc1)c2ccc(c(c2)C(=O)O)O | 3.3 | 5.481486 | CCCc1ccc(-c2ccc(O)c(C(=O)O)c2)cc1 | -0.656823 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(c(c3n4c2C(=O)N(C[C@H]4C)c5cn(c6c5cc(cc6)C(=O)O)C)c7c(nn(c7C)C)C)Cl | 0.000058 | 10.236572 | Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl | 2.391562 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1cc2c(cc1C(=O)O)N(C[C@@]3(CCCc4c3ccc(c4)Cl)CO2)CC5CCC5 | 0.027 | 7.568636 | O=C(O)c1ccc2c(c1)N(CC1CCC1)C[C@@]1(CCCc3cc(Cl)ccc31)CO2 | 0.681205 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7 | 0.61 | 6.21467 | Cc1cc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)nn12 | -0.186794 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1cc(sc1S(=O)(=O)Nc2cc(ccc2Cl)C(F)(F)F)C(=O)N[C@H](Cc3ccccc3)C(=O)OC | 0.145 | 6.838632 | COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cc(C)c(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1 | 0.213214 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CS(=O)(=O)NC(=O)c1c(c2ccc(cc2[nH]1)Cl)CCCOc3cccc4c3cccc4 | 0.231 | 6.636388 | CS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12 | 0.08356 |
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