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
|
|---|---|---|---|---|---|
GSEHYSVIQNSLNDKIVTISCKANTDLFFYQVPGNGNVSLFQQTRNYLERWRIIYDSNKAAYKIKSMNIYNTNLVLTWNAPTHNISAQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSSYIKFIIEDYVISDFKNFTCRISPILAGGKVVQQVSMTNLAVNLYIWNNDLNQKWTIIYNEEKAAYQFFNKILSNGVLTWIFSDGNTVRVSSSAQNNDAQYWLINPVSDNYDRYTITNLRDKTKVLDLYGGQTADGTTIQVFNSNGGDNQKWNIRNPPGSAWSHPQFEK | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 1,390 | 2.856985 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -2.339335 |
MGSSHHHHHHSSGLVPRGSHMENLYFQGAGAGAAYHEWKMALFKPADVILDPDTANAILLVSEDQRSVQRAEEPRDLPDNPERFEWHYCVLGCENFTSGRHYWEVEVGDRKEWHIGVCSKNVERKKGWVKMTPENGYWTMGLTDGNKYRALTEPRTNLKLPEPPRKVGIFLDYETGEISFYNATDGSHIYTFPHASFSEPLYPVFRILTLEPTALTICPIP | C/C(=CCO[P@@](=O)(O)OP(=O)(O)O)/CO | 2.3 | 5.638272 | CC(=CCO[P@@](=O)(O)OP(=O)(O)O)CO | -0.556311 |
GGSEEALPSAPERLALDYIVPCMRYYGICVVDSFLGAALGGRVLAEVEALKRGGRLRDGQLVSQRAIPPRSIRGDQIAWVEGHEPGCRSIGALMAHVDAVIRHCAGRLGSYKINGRTKAMVACYPGNGLGYVRHVDNPHGDGRCITCIYYLNQNWDVKVHGGLLQIFPEGRPVVANIEPLFDRLLIFWSDRRNPHEVKPAYATRYAITVWYFDADERARAKDKYQLASGQKGVQVPVSQP | c1cc(n2c(c1)ncn2)c3ccc(cc3)C#N | 0.034 | 7.468521 | N#Cc1ccc(-c2cccc3ncnn23)cc1 | 0.617023 |
MELLILKANAITTILTAVTFCFASGQNITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQSTPATNNRARRELPRFMNYTLNNAKKTNVTLSKKRKRRFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELLSAIGGYIPEAPRDGQAYVRKDGEWVLLSTFLGGLVPRGSHHHHHHSAWSHPQFEK | CS(=O)(=O)CCCn1c2ccc(cc2cc1CN3c4cnccc4N(C3=O)CC(F)(F)F)Cl | 0.0074 | 8.130768 | CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21 | 1.041576 |
MELLILKANAITTILTAVTFCFASGQNITEEFYQSTCSAVSKGYLSALRTGWYTSVITIELSNIKENKCNGTDAKVKLIKQELDKYKNAVTELQLLMQSTPATNNRARRELPRFMNYTLNNAKKTNVTLSKKRKRRFLGFLLGVGSAIASGVAVCKVLHLEGEVNKIKSALLSTNKAVVSLSNGVSVLTFKVLDLKNYIDKQLLPILNKQSCSISNIETVIEFQQKNNRLLEITREFSVNAGVTTPVSTYMLTNSELLSLINDMPITNDQKKLMSNNVQIVRQQSYSIMCIIKEEVLAYVVQLPLYGVIDTPCWKLHTSPLCTTNTKEGSNICLTRTDRGWYCDNAGSVSFFPQAETCKVQSNRVFCDTMNSLTLPSEVNLCNVDIFNPKYDCKIMTSKTDVSSSVITSLGAIVSCYGKTKCTASNKNRGIIKTFSNGCDYVSNKGVDTVSVGNTLYYVNKQEGKSLYVKGEPIINFYDPLVFPSDEFDASISQVNEKINQSLAFIRKSDELLSAIGGYIPEAPRDGQAYVRKDGEWVLLSTFLGGLVPRGSHHHHHHSAWSHPQFEK | CS(=O)(=O)CCCn1c2ccc(cc2nc1CN3c4cnccc4N(C3=O)C5CC5)Br | 0.0078 | 8.107905 | CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Br)ccc21 | 1.026919 |
IDPNAQLTTAQLQTYGDLSMMEIYRNYHYAFTQQLMGCWNTTNYGGRHTLDNNEMSRIWTSFYTQSLKNIIDAQYRTAEDAEKVNINSVLRIYRVYLMSIITDTYGDAPFSEAGLGFLEGKFNPKYDKQEDIYNAFFLELEDAVNKIDPTKDKVTGDLIYAGDVTKWQQLANSLRLRFAMRISSVNPTKAQTEFENALAANGGVITDASSDALIKYMTIAFSFGQEAYSDYRGNSLSQLLFGNDPANNPSYLCSTFFNQLYNSGDPRTFKISRCYYDGLMSATSPDNRVDITQEMIEKGIAFSPRDPGAYSWEPWPTGYDSDICAELAVNNPSVTATMAREVEPKLANNFLKSDNPGVVMTSAEVKFLMAEATVKKWNVGSVSAEDLYKQGVRAAIDFLTDNYGCTATTDAEFDAFIQDKGAFGHTDNQKLEAINTQAWILHFTNPAECWANVRRSGYPKLKSPAEYGFGQYLTGGTEIPVRLCYPVLESSYNKKSYNEAIERMGGTDNWHSLLWWDTEN | O(C1OC(C(O)C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3O)CO)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC3C(O)C(OC(C3O)CO)O)OC(C2O)CO)OC(C1O)CO | 294.98526 | 3.5302 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O | -1.907752 |
MALAKIVFASMTGNTEEIADIVADKLRDLGLDVDVDECTTVDASDFLEADIAIVATYTYGDGELPDEMMDFYEDLADLNLNGKIYGVVGSGDTFYDEFCKAVDDFDRVFVSTGAEKGSECVKVDLSAEEEDIERLEQFAEELAAKVGA | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.083 | 7.080922 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 0.368541 |
VAFGADAAKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSKGSGSHHHHHH | CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O | 0.029 | 7.537602 | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 0.661309 |
VAFGADAAKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSKGSGSHHHHHH | CC(=O)N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[C@H]1OC)O | 0.226 | 6.645892 | CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@H]2[C@H](O)[C@@H]1NC(C)=O | 0.089652 |
MARVKHFELLTDEGKTFTHVDLYGKYTILFFFPKAGTSGSTREAVEFSRENFEKAQVVGISRDSVEALKRFKEKNDLKVTLLSDPEGILHEFFNVLENGKTVRSTFLIDRWGFVRKEWRRVKVEGHVQEVKEALDRLIEEDLSLNKHIEWRRARRALKKDRVPREELELLIKAAHLAPSCMNNQPWRFVVVDEEELLKKIHEALPGGNYWMKNAPALIAVHSKKDFDCALPDNRDYFLFDTGLAVGNLLVQATQMGLVAHPVAGYDPVKVKEILKIPEDHVLITLIAVGYLGDESELSEKHRELERSERVRKELSEIVRWNL | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.068 | 7.167491 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 0.424039 |
SLTTTEVVMENVTAFWEEGGTPVLKDINFKIERGQLLAVAGSTGAGKTSLLMMIMGELEPSEGKIKHSGRISFCSQFSWIMPGTIKENIIFGVSYDEYRYRSVIKACQLEEDISKFAEKDNIVLGEGGITLSGGQRARISLARAVYKDADLYLLDSPFGYLDVLTEKEIFESCVCKLMANKTRILVTSKMEHLKKADKILILHEGSSYFYGTFSELQNLQPDFSSKLMG | c1nc(c2c(n1)n(cn2)[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 | 0.84 | 6.075721 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.275872 |
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN | c1nc(c2c(n1)n(cn2)[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 | 90 | 4.045757 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.577239 |
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N | 3,300 | 2.481486 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.58006 |
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 260 | 3.585027 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.872603 |
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 120 | 3.920819 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -1.657334 |
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O | 1,370 | 2.863279 | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | -2.3353 |
SNKQFHTGIEIKVWAIACFAPQRQCTEVHLKSFTEQLRKISRDAGMPIQGQPCFCKYAQGADSVEPMFRHLKNTYAGLQLVVVILPGKTPVYAEVKRVGDTVLGMATQCVQMKNVQRTTPQTLSNLCLKINVKLGGVN | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O | 3,600 | 2.443697 | Nc1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 | -2.604285 |
MAKKTSSKGKLPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPRHHHH | c1cc(c(cc1F)F)[C@]23CO[C@H](C[C@H]2CSC(=N3)N)c4c[nH]nc4 | 0.37 | 6.431798 | NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cn[nH]c3)C[C@H]2CS1 | -0.047598 |
MAKKTSSKGKLPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPRHHHH | Cn1cc(cn1)[C@H]2C[C@H]3CSC(=N[C@]3(CO2)c4ccc(cc4F)F)N | 13.9 | 4.856985 | Cn1cc([C@H]2C[C@H]3CSC(N)=N[C@@]3(c3ccc(F)cc3F)CO2)cn1 | -1.057178 |
HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV | C1C[C@@H](N(C1)C(=O)CCCCC(=O)N2CCC[C@@H]2C(=O)O)C(=O)O | 0.0088 | 8.055517 | O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O | 0.993334 |
HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV | CC1(OCC(CO1)OC(=O)NCCNC(=O)OC2COC(OC2)(C)C(=O)O)C(=O)O | 3.8 | 5.420217 | CC1(C(=O)O)OCC(OC(=O)NCCNC(=O)OC2COC(C)(C(=O)O)OC2)CO1 | -0.696102 |
HTDLSGKVFVFPRESVTDHVNLITPLEKPLQNFTLCFRAYSDLSRAYSLFSYNTQGRDNELLVYKERVGEYSLYIGRHKVTSKVIEKFPAPVHICVSWESSSGIAEFWINGTPLVKKGLRQGYFVEAQPKIVLGQEQDSYGGKFDRSQSFVGEIGDLYMWDSVLPPENILSAYQGTPLPANILDWQALNYEIRGYVIIKPLVWV | C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O | 380 | 3.420216 | C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O | -1.97826 |
SRNTPDRRQRAAGDAERTQSMRLQQKINDLKPYVRHARGPIKAYGQAALDRASGAATSVSFAELDATHLDAMVYIENQRNPGLNLKHFRDHYYLIQALQSDGPSAFRAIFPQTCPETGQTLKHHVMADVRLHQGGAPTIIITEPAVIVGARYQQLQRHNLTLEDLSESGVPLSQVAIIETQAAATSDDCVMYSLNYAIKAHKNAAQFDDIHHGLQHGTLSTESESRARTTLGALEASSSYSVMHEGAHAAFGADVLPVDFYKHGASLTQAYYLMKRPDGRMAGRVNSEGHSEAENLVQRNQAFRVKRRELLDDETPSNTQFSASIDGFRLQEIKRVLAAAQR | 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 | 22.700001 | 4.643974 | 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 | -1.193735 |
MESSTQTKPGSLIVVGTGIESIGQMTLQALSYIEAASKVFYCVIDPATEAFILTKNKNCVDLYQYYDNGKSRMDTYTQMAELMLKEVRNGLDVVGVFYGHPGVFVNPSHRALAIARSEGYQARMLPGVSAEDCLFADLCIDPSNPGCLTYEASDFLIRERPVNVHSHLILFQVGCVGIADFNFSGFDNSKFTILVDRLEQEYGPDHTVVHYIAAMMPHQDPVTDKFTIGQLREPEIAKRVGGVSTFYIPPKARKDINTDIIRLLEFLPAGKVPDKHTQIYPPNQWEPDVPTLPPYGQNEQAAITRLEAHAPPEEYQPLATSKAMTDVMTKLALDPKALAEYKADHRAFAQSVPDLTPQERAALELGDSWAIRCAMKNMPSSLLEAA | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N | 6.88 | 5.162412 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | -0.861375 |
MTADGPRELLQLRAAVRHRPQDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI | CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)C[P@](=O)(O)O[P@](=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O | 4.2 | 5.376751 | CC(=O)N[C@H]1[C@@H](C[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O | -0.723967 |
MTADGPRELLQLRAAVRHRPQDFVAWLMLADAELGMGDTTAGEMAVQRGLALHPGHPEAVARLGRVRWTQQRHAEAAVLLQQASDAAPEHPGIALWLGHALEDAGQAEAAAAAYTRAHQLLPEEPYITAQLLNWRRRLCDWRALDVLSAQVRAAVAQGVGAVEPFAFLSEDASAAEQLACARTRAQAIAASVRPLAPTRVRSKGPLRVGFVSNGFGAHPTGLLTVALFEALQRRQPDLQMHLFATSGDDGSTLRTRLAQASTLHDVTALGHLATAKHIRHHGIDLLFDLRGWGGGGRPEVFALRPAPVQVNWLAYPGTSGAPWMDYVLGDAFALPPALEPFYSEHVLRLQGAFQPSDTSRVVAEPPSRTQCGLPEQGVVLCCFNNSYKLNPQSMARMLAVLREVPDSVLWLLSGPGEADARLRAFAHAQGVDAQRLVFMPKLPHPQYLARYRHADLFLDTHPYNAHTTASDALWTGCPVLTTPGETFAARVAGSLNHHLGLDEMNVADDAAFVAKAVALASDPAALTALHARVDVLRRASGVFHMDGFADDFGALLQALARRHGWLGI | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(CP(=O)(O)O)O)O)O | 530 | 3.275724 | O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -2.070891 |
SSTHRKFGGSGGSPFSGSGLSSIAVRSGSYLDAIIIDGVHHGGSGGNLSPTFTFGSGEYISNMTIRSGDYIDNISFETNMGRRFGPYGGSGGSANTLSNVKVIQINGSAGDYLDSLDIYYEQY | O(CC1C(O)C(OC2C(OC3C(OC4C(O)C(O)C(O)C(CO)O4)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C(O)O1)C1C(O)C(OC2C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C2C(OC3C(O)C(O)C(O)C(CO)O3)[O+]12 | 0.51 | 6.29243 | OCC1OC(OC2C(OC3C(OC4C(O)C(O)OC(COC5C(O)C(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)C6C(OC7OC(CO)C(O)C(O)C7O)[O+]56)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | -0.136944 |
GSNSSIKKIYNDIQEKVINYSDTIDLADGNYVVRRGDGWILSRQNQILGGSVISNGSTGIVGDLRVNDNAIPYYYPTPSFNEEYIKNNIQTVFTNFTEANQIPIGFEFSKTAPSNKNLYMYLQYTYIRYEIIKVLQHEIIERAVLYVPSLGYVKSIEFNPGEKINKDFYFLTNDKCILNEQFLYKKILET | O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])CC1O)C | 500 | 3.30103 | CC(=O)NC1C(O)CC(OC2C(O)C(O)OC(CO)C2O)(C(=O)[O-])OC1C(O)C(O)CO | -2.054668 |
GSHMRKYDVSLTPSGIKVNDEITLLYPALKYAEELYLLINQNKINFIKSMAWPAFVNNISDSVSFIEQSMIDNQNEKALILFIKYKTKIAGVVSFNIIDHANKTAYIGYWLGANFQGKGIVTNAINKLIQEYGDSGVIKRFVIKCIVDNKKSNATALRCGFTLEGVLQKAEILNGVSYDQNIYSKVIG | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N | 1,030 | 2.987163 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -2.255881 |
QPYNPCKPQEVIDTKCMGPKDCLYPNPDSCTTYIQCVPLDEVGNAKPVVKPCPKGLQWNDNVGKKWCDYPNLSTCPVKT | O=C(NC1C(O)C(OC2C(NC(=O)C)C(O)C(OC3C(NC(=O)C)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)OC1OC1C(O)C(NC(=O)C)C(OC2C(O)C(NC(=O)C)C(OC3C(O)C(NC(=O)C)C(O)OC3CO)OC2CO)OC1CO)C | 6.73 | 5.171985 | CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(OC6OC(CO)C(O)C(O)C6NC(C)=O)C(O)C5NC(C)=O)C(O)C4NC(C)=O)C(O)C3NC(C)=O)C(O)C2NC(C)=O)C1O | -0.855238 |
KETTSFVFTRFSPDPQNLLLQGDTVVTSSGHLQLTQVKDGEPVYSSLGRALYYAPIHIWDSNTDTVANFVTSFSFVIDAPNKAKAADGLAFFLAPVDTEPQKPGGLLGLFHDDRHNKSNHIVAVEFDTFKNSWDPEGTHIGINVNSIVSRKTISWDLENDEVANVVISYQASTKTLTASLVYPSSSTSYILNDVVDLKQILPEYVRVGFTAASGLSKDHVETHDVLAWTFDSDLPDPSSDDCN | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)Oc3ccc(cc3)[N+](=O)[O-])CO)CO)O)O | 5.45 | 5.263604 | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O | -0.796503 |
GSHMITLTTDFGLKGPYVGEMKVAMLRINPNAKIVDVTHSVTRHSILEGSFVMEQVVKYSPKGTVHVGVIDPGVGTERRAIVIEGDQYLVVPDNGLATLPLKHIKVKSVYEIIPDKIRKFTGWEISSTFHGRDIFGPAGALIEKGIHPEEFGREIPVDSIVKLNVEPRKEGDVWILKVIYIDDFGNVILNLENYEKPRTVELLDFNLRLPYLETYGLVEKGEMLALPGSHDYLEIAVNMGSAAERLNVKVGDELRVRLL | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N | 3.6 | 5.443697 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O | -0.681049 |
GNSDDARTSIEQRSNAVSQVLLGIFSYVRWPKEPAVLQLCVVGPTEYADGLLRGMVQANGRRVHAERRAVDNPDLGTLCNVIYLGVVDERERQQVFRSLAGHPVLSISERGTECSVGSMFCLNVGGPRITFEANLDSIARSGVRVHPSVLKLARRQATP | Cc1c(c(c(cn1)CO)CO)O | 35,200 | 1.453457 | Cc1ncc(CO)c(CO)c1O | -3.239108 |
CDQKVADTTQASQKLAEPITVKHALGTTVIDHLPQRVAVLDMNEADFLDQLNVPIMGMPKDYVPHFLEKYKKDAQIQDLGAIVQPNMERIYALKPDLILMTPLHVNQYQELSKIAPTIHYDINFNNSESNHIGLVKDHMMTLGKIFNKEDLARQKVSELDEQVKQVQAVTANRPERALVVLHNNGAFSNFGIQSRYGFIFNAFGVKPASGVVDTSLHGQPISSEFIKKADPDILYIVDRTAVMEHRPNINAASVENPLLRQTKAWKNGRVIFVDADAWYTTAASPTSLKIVMEDVKKGYQLEHHHHHH | C[C@H]1[C@@H](C(=O)N(O1)CCc2c[nH]cn2)NC(=O)c3cccc(c3O)O | 0.16 | 6.79588 | C[C@@H]1ON(CCc2c[nH]cn2)C(=O)[C@H]1NC(=O)c1cccc(O)c1O | 0.185807 |
MSPAKDVKVYKKILEQNKDIQDLLDKIVFDAQHGQIWFDENRMLLMHTSILGFLRKDLYQMLGLERTKRFFIRCGYQAGMRDAEVTSKLRPNLNEAEAFMAGPQMHGIRGMVQVEVNELHLSHDLKQFYADFNWLNSFEAEVHLSEFGASDQPACWMLLGYACGYSSFVMGQTIIYQETHCVAQGDEHCRIIGKPLSEWENADELIRFMSPDAVSDEIIALQAELNQLK | c1ccc(cc1)O | 0.46 | 6.337242 | Oc1ccccc1 | -0.108216 |
GSHMTEAEYLANYDPKAFKAQLLTVDAVLFTYHDQQLKVLLVQRSNHPFLGLWGLPGGFIDETCDESLEQTVLRKLAEKTAVVPPYIEQLCTVGNNSRDARGWSVTVCYTALMSYQACQIQIASVSDVKWWPLADVLQMPLAFDHLQLIEQARERLTQKALY | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N | 17.9 | 4.747147 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -1.127593 |
GSSHHHHHHSSGLVPRGSHMKVEQAVETEPEPELRQQTEWQSGQRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKAYKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQAG | [H]/N=C(/C1(CCC1)c2cc(cc(c2)Cl)c3ccc(cc3)C(C)(C)O)N | 30 | 4.522879 | [H]/N=C(\N)C1(c2cc(Cl)cc(-c3ccc(C(C)(C)O)cc3)c2)CCC1 | -1.271366 |
GSSHHHHHHSSGLVPRGSHMKVEQAVETEPEPELRQQTEWQSGQRWELALGRFWDYLRWVQTLSEQVQEELLSSQVTQELRALMDETMKELKAYKSELEEQLTPVAEETRARLSKELQAAQARLGADMEDVRGRLVQYRGEVQAMLGQSTEELRVRLASHLRKLRKRLLRDADDLQKRLAVYQAG | [H]/N=C(C1(CCC1)c2cccc(c2)Cl)/N | 900 | 3.045758 | [H]/N=C(/N)C1(c2cccc(Cl)c2)CCC1 | -2.218318 |
GIGDPVTCLKSGAICHPVFCPRRYKQIGTCGLPGTKCCKKP | CCCCCCCC(=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)CCCCCCC | 2.2 | 5.657578 | CCCCCCCC(=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)CCCCCCC | -0.543935 |
SMGKLSEHLRYCDSILREMLSKKHAAYAWPFYKPVDAEALELHDYHDIIKHPMDLSTVKRKMDGREYPDAQGFAADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMP | CC(=O)NCCCCCCNC(=O)C | 180 | 3.744728 | CC(=O)NCCCCCCNC(C)=O | -1.770223 |
MELESIQCDLSAFPGVKFFRIEAIFRPWRLPFVIDTLSKYGIRGLTNTPVKGVGVQGGSRERYAGTEFGPSNLVDKEKLDIVVSRAQVDAVVRLVAASAYTGEIGDGKIFVHPVAEVVRIRTAETGLEAEKMEGGMEDMMKKKKSAWSHPQFEK | C(CC(=O)O)C(=O)C(=O)O | 38.900002 | 4.41005 | O=C(O)CCC(=O)C(=O)O | -1.343698 |
GRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPKN | Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C | 0.0955 | 7.019997 | Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2 | 0.329483 |
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 1,000 | 3 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -2.247652 |
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA | O1N(C1C)C1C(OC(C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)O | 1,000 | 3 | CC1ON1C1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O | -2.247652 |
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O | 1,800 | 2.744728 | OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -2.411301 |
EHYSVIQNSLNDKIVTISCKADTNLFFYQVAGNVSLFQQTRNYLERWRLIYDSNKAAYKIKSMDIHNTNLVLTWNAPTHNISTQQDSNADNQYWLLLKDIGNNSFIIASYKNPNLVLYADTVARNLKLSTLNNSNYIKFIIEDYIISDLNNFTCKISPILDLNKVVQQVDVTNLNVNLYTWDYGRNQKWTIRYNEEKAAYQFFNTILSNGVLTWIFSNGNTVRVSSSNDQNNDAQYWLINPVSDTDETYTITNLRDTTKALDLYGGQTANGTAIQVFNYHGDDNQKWNIRNPPGSA | O(C1C(O)C(O)(CO)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 1,370 | 2.863279 | OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O | -2.3353 |
QIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKRNLSVINLDPEINPEGFNILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTARKFIKAS | CCNc1cc(nc2n1ncc2)c3cccnc3 | 689 | 3.161781 | CCNc1cc(-c2cccnc2)nc2ccnn12 | -2.143937 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | c1cc(cnc1)CNc2ncc(c(n2)Nc3ccc4c(c3)CC(=O)N4)Cl | 0.078 | 7.107905 | O=C1Cc2cc(Nc3nc(NCc4cccnc4)ncc3Cl)ccc2N1 | 0.38584 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | c1cc2c(cc1Nc3ccc(cc3Cl)[N+](=O)[O-])NC(=O)N2 | 5 | 5.30103 | O=c1[nH]c2ccc(Nc3ccc([N+](=O)[O-])cc3Cl)cc2[nH]1 | -0.77251 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | c1cc2c(cc1Nc3c(cncn3)Cl)CC(=O)N2 | 9.3 | 5.031517 | O=C1Cc2cc(Nc3ncncc3Cl)ccc2N1 | -0.945289 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | CN(c1c(cccn1)CNc2c(cnc(n2)Nc3ccc4c(c3)CC(=O)N4)C(F)(F)F)S(=O)(=O)C | 88 | 4.055517 | CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O | -1.570982 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | c1ccc(cc1)Nc2c(cnc(n2)N)Cl | 68 | 4.167491 | Nc1ncc(Cl)c(Nc2ccccc2)n1 | -1.499198 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | c1ccc(cc1)Nc2ncnc(n2)N | 1,200 | 2.920819 | Nc1ncnc(Nc2ccccc2)n1 | -2.298413 |
LDYKDDDDKENLYFQGADSCIQFTRHASDVLLNLNRLRSRDILTDVVIVVSREQFRAHKTVLMACSGLFYSIFTDQLKCNLSVINLDPEINPEGFCILLDFMYTSRLNLREGNIMAVMATAMYLQMEHVVDTCRKFIKASE | c1cc2c(cc1Nc3cc(c(cc3Cl)[N+](=O)[O-])NCCC(=O)O)NC(=O)N2 | 0.13 | 6.886056 | O=C(O)CCNc1cc(Nc2ccc3[nH]c(=O)[nH]c3c2)c(Cl)cc1[N+](=O)[O-] | 0.243617 |
MRGSHHHHHHGSHDLPCLNLEPPKMLKLSPLLRALQDRGPIHRVRTPAGDEAWLVTRHAELKQLLHDERIGRTHPDPPSAAQYVRSPFLDLLISDADAESGRRQHAETRRLLTPLFSARRVLEMQPKVEEAADTLLDAFIAQGPPGDLHGELTVPFALTVLCEVIGVPPQRRAELTTLLAGIAKLDDREGAVRAQDDLFGYVAGLVEHKRAEPGPDIISRLNDGELTEDRVAHLAMGLLFAGLDSVASIMDNGVVLLAAHPDQRAAALADPDVMARAVEEVLRTARAGGSVLPPRYASEDMEFGGVTIRAGDLVLFDLGLPNFDERAFTGPEEFDAARTPNPHLTFGHGIWHCIGAPLARLELRTMFTKLFTRLPELRPELPVEQLRLKEGQLSGGFAELRVVW | C[C@@H]1CC=CC=CC=CC=C[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](CC=CC=CC(=O)O1)O)O)O)C(=O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O | 4 | 5.39794 | C[C@@H]1CC=CC=CC=CC=C[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)CC=CC=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O | -0.710383 |
MHHHHHHNEIVVKGARVHNLKNITVRIPKNRLVVITGVSGSGKSSLAMDTIYAEGQRRYLESLSTYARQFLGNLKKPDVDEIEGLSPAIAIDQKTVSHNPRSTVGTVTEIYDYLRVLYARIGKKINGLNIHEFTELSISEELEFLKNLNLTEREREIVGELLKEIEKRLEFLVDVGLEYLTLSRSATTLSGGESQRIRLATQIGSGLTGVIYVLDEPTIGLHPRDTERLIKTLKKLRDLGNTVIVVEHDEEVIRNADHIIDIGPGGGTNGGRVVFQGTVDELLKNPDSSLTGEYLSGKRKITVNKTRRLPYASLKIKGVRHNNLKNIDVEIPLGVFVCVTGVSGSGKSSLVMETLYPALMNLLHKTKLPAGEFDSIEGHENIDKMIAIDQSPIGRTPRSNPATYTKVFDEIRSLFAMTPAAKARGYNKSRFSFNLKGGRCEACQGQGYVKIEMLFLPDVYVECDVCKGKRYNRETLEITYKGKNISDILDMTVDEALEFFKNIPSIKRTLQVLHDVGLGYVKLGQPATTLSGGEAQRIKLASELRKRDTGRTLYILDEPTVGLHFEDVRKLVEVLHRLVDRGNTVIVIEHNLDVIKNADHIIDLGPEGGKEGGYIVATGTPEEIAKNPHSYTGRFLKNVL | 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 | 0.1 | 7 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | 0.316664 |
MGHHHHHHENLYFQMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTE | CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3 | 0.81 | 6.091515 | CN(CCCNc1cc(=O)oc2ccccc12)C(=O)c1cccs1 | -0.265747 |
HMDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDLGDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDLGDGYYKIKHKASGKFVHPKGGSSNPPNDTNLVLHSDKHERMLFQFVDL | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O | 330 | 3.481486 | CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.938981 |
GHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD | c1ccc(c(c1)c2cccnc2)C(=O)O | 0.9 | 6.045757 | O=C(O)c1ccccc1-c1cccnc1 | -0.295081 |
GHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD | c1ccc(cc1)C(=O)O | 29.1 | 4.536107 | O=C(O)c1ccccc1 | -1.262886 |
GHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD | Cc1ccsc1C(=O)O | 19.6 | 4.707744 | Cc1ccsc1C(=O)O | -1.152853 |
QPWKALDAEQALYVYKRCYEDHLPSGSDRKTYMTLWNAWRLEPNDAITHCYAKCVLTGLQIYDPQENAFKSDRIPVQYQAYKTITQSKQKEVTEYQKALAAANAKSGSCVDLYNAYLPVHNRFVNLSRQLYHGTVEGAAKIYAAMPEIKQKGESFHAYCEKRAWKGNKQSEWKNGRRYKLTGSPELKDAIDCIFRGLRYMDDTGLKVDEIVRDFNLINKSELEPEVRSVLASCKGSEAYDYYVCLVNSRLKQHFKNAFDFHELRSADYAYLLRGKVYENPEKVKEEMKKLNTTVHF | CCCCC[C@H](C=C[C@H]1[C@H]2C[C@@H]([C@@H]1CC=C/CCCC(=O)O)CO2)O | 0.098 | 7.008774 | CCCCC[C@@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)O)[C@H]2CO[C@@H]1C2 | 0.322289 |
QGQLVQSGATTTKPGSSVKISCKTSGYRFNFYHINWIRQTAGRGPEWMGWISPYSGDKNLAPAFQDRVNMTTDTEVPVTSFTSTGAAYMEIRNLTSDDTGTYFCAKGLLRDGSTWLPYLWGQGTLLT | COc1cnc(c2c1c(c[nH]2)C(=O)C(=O)N3CCC(CC3)C(C#N)c4ccccc4)c5csc(n5)C(=O)NCCO | 0.002 | 8.69897 | COc1cnc(-c2csc(C(=O)NCCO)n2)c2[nH]cc(C(=O)C(=O)N3CCC(C(C#N)c4ccccc4)CC3)c12 | 1.405838 |
AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVDTVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKKFNGEAAGISKMATNIQAQFEKLMVKVPPKELPAGTNVA | CN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)[C@@H]4CCCO4 | 4.8 | 5.318759 | CN1C(=O)c2ccccc2Sc2cc(NC(=O)[C@@H]3CCCO3)ccc21 | -0.761144 |
AMGAPKPPQEPDMNNLPENPIPQHQAKFVLNTIKAVKRNREAVPFLHPVDTVKLNVPFYYNYIPRPMDLSTIERKINLKAYEDVSQVVDDFNLMVKNCKKFNGEAAGISKMATNIQAQFEKLMVKVPPKELPAGTNVA | c1ccc2c(c1)C(=O)N(c3ccc(cc3S2)c4nc(on4)c5cnccn5)C6CC6 | 5 | 5.30103 | O=C1c2ccccc2Sc2cc(-c3noc(-c4cnccn4)n3)ccc2N1C1CC1 | -0.77251 |
MASHGKQFTLYTHNSGPNGWKVAIVLEELGLSYEPVFLDLMKGEHKAPEYLKINPNGRVPALIDHKNNNYTVWESNAVTQYLVDKYDNDRKISVAPGTNEYYTQLQWLYFQASGQGPYYGQAAWFSVYHPEKIPSAIERYRNEIKRVLGVLESTLSKQEWLVGNKATVADFSFLTWNDIAANLLLENFRFEEEFPATAKWNKKLLERPAIAKVWEEKAKAAAH | C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0.53 | 6.275724 | N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | -0.147654 |
EAQRQFARVKLPARIRYIGANREGVDARLLDLSAGGFAFTASGAPIQPGDLYKGKMLFQVDSISFSLEVEFQVRSVDPASRAVGCEFQNLKPREVAALRYLITSYLAGERQA | 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 | 0.73 | 6.136677 | 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 | -0.236794 |
EAQRQFARVKLPARIRYIGANREGVDARLLDLSAGGFAFTASGAPIQPGDLYKGKMLFQVDSISFSLEVEFQVRSVDPASRAVGCEFQNLKPREVAALRYLITSYLAGERQA | 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 | 3.13 | 5.504456 | 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 | -0.642098 |
MGGSHHHHHHGMASMTGGQQMGRDLYDDDDKDPSSDWPTRQVTLVVPFTSGGTTDMLARLIAARLSEHYGQSFVIDNRSGESGNIAASYVAKVPADGYTFIIGTPGIHATNRLVYRTMGYDPATDFTPVIVIARVPNLLSVTKSLPVTSVADLISYARQRPRELFYGVSALGSTGHLSTELFKTMTGVEITAVPYKGSAPMLRDLAEGRVHLTIDNLPASKPLLEAGEIRPLAVTTAKRWPPLSHLPTIAEAGVPGYETASWFTVGAPRGTPTEIVTSLNTTVAAFLGSDSGTVKLREIGAEPGGGSPQDMQRHVEAEIARWEKVAKTAGIAPL | C(CCC(=O)O)CC(=O)O | 0.55 | 6.259637 | O=C(O)CCCCC(=O)O | -0.157967 |
MGGSHHHHHHGMASMTGGQQMGRDLYDDDDKDPSSDWPTRQVTLVVPFTSGGTTDMLARLIAARLSEHYGQSFVIDNRSGESGNIAASYVAKVPADGYTFIIGTPGIHATNRLVYRTMGYDPATDFTPVIVIARVPNLLSVTKSLPVTSVADLISYARQRPRELFYGVSALGSTGHLSTELFKTMTGVEITAVPYKGSAPMLRDLAEGRVHLTIDNLPASKPLLEAGEIRPLAVTTAKRWPPLSHLPTIAEAGVPGYETASWFTVGAPRGTPTEIVTSLNTTVAAFLGSDSGTVKLREIGAEPGGGSPQDMQRHVEAEIARWEKVAKTAGIAPL | C(CC(=O)C(=O)O)CC(=O)O | 1.6 | 5.79588 | O=C(O)CCCC(=O)C(=O)O | -0.455272 |
EVQLQESGPGLVQPSQSLSITCTVSGFSLTTYGVHWVRQSPGKGLEWLGVIWSGGTTEYNAAFISRLSISKDNSKSQVFFKMNSLQTNDTAIYFCVRMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | O=C([O-])C1(OC=CC)OC(C(O)CO)C(O)C(OC2(C(=O)[O-])OC(C(O)CO)C(O)C(OC3(C(=O)[O-])OC(C(O)CO)C(O)C(O)C3)C2)C1 | 0.781 | 6.107349 | CC=COC1(C(=O)[O-])CC(OC2(C(=O)[O-])CC(OC3(C(=O)[O-])CC(O)C(O)C(C(O)CO)O3)C(O)C(C(O)CO)O2)C(O)C(C(O)CO)O1 | -0.255596 |
EVQLQESGPGLVQPSQSLSITCTVSGFSLTTYGVHWVRQSPGKGLEWLGVIWSGGTTEYNAAFISRLSISKDNSKSQVFFKMNSLQTNDTAIYFCVRMRITTDWFAYWGQGTLVTVSAAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR | [P+](OC1OC(C(O)C(O)C1[N+])COC1OC(C(O[P+]([O-])([O-])[O-])C(O)C1[N+])COC1(OC(C(O)C(OC2(OC(C(O)C(O)C2)C(O)COC2(OC(C(O)C(O)C2)C(O)CO)C(=O)[O-])C(=O)[O-])C1)C(O)CO)C(=O)[O-])([O-])([O-])[O-] | 0.37 | 6.431798 | [N+]C1C(O[P+]([O-])([O-])[O-])OC(COC2OC(COC3(C(=O)[O-])CC(OC4(C(=O)[O-])CC(O)C(O)C(C(O)COC5(C(=O)[O-])CC(O)C(O)C(C(O)CO)O5)O4)C(O)C(C(O)CO)O3)C(O[P+]([O-])([O-])[O-])C(O)C2[N+])C(O)C1O | -0.047598 |
APSYVAHLASDFGVRVFQQVAQASKDRNVVFSPYGVASVLAMLQLTTGGETQQQIQAAMGFKIDDKGMAPALRHLYKELMGPWNKDEISTTDAIFVQRDLKLVQGFMPHFFRLFRSTVKQVDFSEVERARFIINDWVKTHTKGMISHLLGTGAVDQLTRLVLVNALYFNGQWKTPFPDSSTHRRLFHKSDGSTVSVPMMAQTNKFNYTEFTTPDGHYYDILELPYHGDTLSMFIAAPYEKEVPLSALTNILSAQLISHWKGNMTRLPRLLVLPKFSLETEVDLRKPLENLGMTDMFRQFQADFTSLSDQEPLHVALALQKVKIEVNESGTVASSSTAVIVSARMAPEEIIIDRPFLFVVRHNPTGTVLFMGQVMEP | c1cc(cc(c1)OC(=O)NC[C@@H](COC(=O)c2cc(c(c(c2)O)O)O)OC(=O)c3cc(c(c(c3)O)O)O)C(F)(F)F | 0.022 | 7.657578 | O=C(NC[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)OC(=O)c1cc(O)c(O)c(O)c1)Oc1cccc(C(F)(F)F)c1 | 0.738223 |
MAEVQLVESGGGLVQTGDSLRLSCAASGRTYTPYAMAWFRQAPGKEREFVAGIGGIDGTAAYADSVRGRATISRDSAKKTVYLQMNSLKPEDTAVYSCATRASMQVLTSPRVYPIWGRGTQVTVSSPG | c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl | 0.0016 | 8.79588 | O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1 | 1.467965 |
PMVRVATNLPDKDVPANFEERLTDLLAESMNKPRNRIAIEVLAGQRITHGASRNPVAVIKVESIGALSADDNIRHTQKITQFCQDTLKLPKDKVIITYFDLQPIHVGFNGTTVAAA | c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl | 0.56 | 6.251812 | NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl | -0.162984 |
PMVRVATNLPDKDVPANFEERLTDLLAESMNKPRNRIAIEVLAGQRITHGASRNPVAVIKVESIGALSADDNIRHTQKITQFCQDTLKLPKDKVIITYFDLQPIHVGFNGTTVAAA | c1ccc(c(c1)C(=O)O)NCc2ccco2 | 2.37 | 5.625252 | O=C(O)c1ccccc1NCc1ccco1 | -0.564658 |
XGEIAKSLKEIAKSLKEIAWSLKEIAKSLKGX | CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C | 0.6 | 6.221849 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CO | -0.182192 |
GPKAEEEMSNELQNLDVQGKSKATGTGLVYVDAFTRFHCLWDASHPECPARVSTVMEMLETEGLLGRCVQVEARAVTEDELLLVHTKEYVELMKSTQNMTEEELKTLAEKYDSVYLHPGFFSSACLSVGSVLQLVDKVMTSQLRNGFSINRPPGHHAQADKMNGFCMFNNLAIAARYAQKRHRVQRVLIVDWDVHHGQGIQYIFEEDPSVLYFSVHRYEDGSFWPHLKESDSSSVGSGAGQGYNINLPWNKVGMESGDYITAFQQLLLPVAYEFQPQLVLVAAGFDAVIGDPKGGMQVSPECFSILTHMLKGVAQGRLVLALEGGYNLQSTAEGVCASMRSLLGDPCPHLPSSGAPCESALKSISKTISDLYPFWKSLQTFEGGPLSEVSPLPAPVCAEVKVSSPITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGYNLTSISESMSMCTSMLLGDSPPSLDHLTPLKTSATVSINNVLRAHAPFWSSLRVNIPESLRLSLPSPKPKGKCTPGGKGKKSPRQS | C[C@@H](/C=C(C)/C=C/C(=O)NO)C(=O)c1ccc(cc1)N(C)C | 0.00988 | 8.005243 | CC(/C=C/C(=O)NO)=C\[C@H](C)C(=O)c1ccc(N(C)C)cc1 | 0.961104 |
MGSSHHHHHHSSGLVPRGSHMSLPAHDVTVEMEADAVLDAEIALGKALPPVTGALRTILLTGATGFLGAFLLEELCRRTDARIYCLVRSKTEQEGMNRIRKNLESYSLWNEALAPRIVPVRGDIGQPLLGLSEKEFQRLSEEIDAIYHNGALVNFLYPYESMRAANVLGTREILRLATRTRIKPLHYVSTVSVLPLGRKAPIREDEPLEGPSSLVGGYAQSKWVAEKLVREASRRGLPVTILRPGRVTGHSRTGAWNTDDLVCRTLKGCVRMGVAPSVDALLDLTPVDYVSSAIVDLSMRPESIGQTYHLVNPQFVRADEMWNYMRAFGYGLRVLPYDQWLSELGSAASSDSELGDLLMFLQQVPPEDRSVGGPRMVVCDSGDTLKALGGTGTSCPSVDASLISTYLSSLVHRGFLKAPE | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N | 45 | 4.346787 | NC(=O)C1=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 | -1.384255 |
GPLGSEDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDL | Cc1c-2c(nn1C)CSCc3cc(n(n3)C)CSc4cc5ccccc5c(c4)OCCCc6c7ccc(c2c7n(c6C(=O)O)C)Cl | 0.00017 | 9.769551 | Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13 | 2.092165 |
GPLGSEDDLYRQSLEIISRYLREQATGSKDSKPLGEAGAAGRRALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDL | CN1CCCN[C@H](CC(=O)N[C@H]2CCc3ccccc3N(C2=O)CC(=O)N[C@@H](CC1=O)Cc4ccc(c(c4)CCc5ccccc5)Cl)Cc6ccc(cc6)Cl | 0.34 | 6.468521 | CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(CCc4ccccc4)c3)CC1=O)C2=O | -0.024056 |
MGSSHHHHHHSSGLVPRGSHMMSCGGSSSHQSTKDSTATDTLALSADSIFNIVEEQTFQYFWDGAEPVSGMARERYHVDGNYPENDMNVVTSGGSGFGVMALLVGIERGYISREQGLERLMKIVSFLEKADRFHGAWPHWLYGETGKVKPFGQKDNGGDLVETSFMIQGLLCVRQYFANGNEQEKALAARIDQLWKAVEFSWYRNGKNVLYWHWSPNYKWQMNFPVTGYNECLIMYILAAASPTHGIPAEVYHEGWAKSGAIKDSINAYGHTLKLSHNFAKEYGGPLFWSHYSYLGLDPHGLKDRYADYWENNLNHVLINREWCIQNPKHYKGYGPDSWGLTASYSVKGYAAHAPGENNDLGVISPTAALSSMPYTPEYSKQAMVHWYNDMRTKIFGKYGFYDAFSETENWYPQQYLAIDQGPIVVMMENYRSGLLWKLFMSCPEVQAGLKKLDFQSPYLK | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1 | 1,900 | 2.721246 | OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O | -2.426355 |
GHMASDTFTLNTPAYAANNVYDLKNAQTVELTCSQPDYGFPAATTYTVQASFEQDFIEATDESKANYTVLESTSPTAKINVDASELNNALLDLWTAVNGEQAELPTEPVAVYIRLKANITSSGKGVCFSNVIELPNVLISKSTSSLTPPKTMFIVGSMLDTDWKVWKPMAGVYGMDGQFYSMIYFDANSEFKFGTKENEYIGINDNRVTVTDKAGAGVSGSDNFVVENAGWYLFYVKAAVKGDDYQFTITFYPAEVYLFGNTTGGSWAFNDEWKFTVPATKDGNFVSPAMTASGEVRMCFKTDLDWWRTEFTLHDGEIFYRDFNLIDSWTEKGDGYSIQGSAGNVIHLNFTAGTGEKK | 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 | 86.959999 | 4.06068 | 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 | -1.567672 |
MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 60.5 | 4.218245 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -1.466661 |
MVARPKSEDKKQALLEAATQAIAQSGIAASTAVIARNAGVAEGTLFRYFATKDELINTLYLHLKQDLCQSMIMELDRSITDAKMMTRFIWNSYISWGLNHPARHRAIRQLAVSEKLTKETEQRADDMFPELRDLCHRSVLMVFMSDEYRAFGDGLFLALAETTMDFAARDPARAGEYIALGFEAMWRALTREEQ | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 65.300003 | 4.185087 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O | -1.487918 |
AAPTATVTPSSGLSDGTVVKVAGAGLQAGTAYWVAQWARVDTGVWAYNPADNSSVTADANGSASTSLTVRRSFEGFLFDGTRWGTVDCTTAACQVGLSDAAGNGPEGVAISFNHH | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC(=O)O)CCC4=CC(=O)CC[C@]34C | 40.150002 | 4.396315 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)O | -1.352504 |
MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGGNSVLDQHIPDADIIITTPFHPAYITKERIDKAKKLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVLMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLVPFNPKELLYYDYQALPKDAEEKVGARRVENIEELVAQADIVTINAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYITKAYGKHDKK | c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N | 92 | 4.036212 | NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -1.583358 |
MKHHHHHHAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYSESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRT | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N | 5 | 5.30103 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O | -0.77251 |
MDLTINYKSTLGDDVAAYIYKETNKPAGEWPGKTMTATAGHEGWYTMHLTLDNSTDYSLILNDDGHGNQLKDVTLSTKGKAEAEYWFDGSLSETKPADWKYVTTIHYLASGMGSTIYNYMWGADASATGAGVGKEWPGGQISANADHLGWYDVVYTQDVKQNFSCIFNNNNGTQTDNIDVSVTSTSTELWVTGTKGDTTVYKTAPDSWE | 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 | 500 | 3.30103 | 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 | -2.054668 |
MDLTINYKSTLGDDVAAYIYKETNKPAGEWPGKTMTATAGHEGWYTMHLTLDNSTDYSLILNDDGHGNQLKDVTLSTKGKAEAEYWFDGSLSETKPADWKYVTTIHYLASGMGSTIYNYMWGADASATGAGVGKEWPGGQISANADHLGWYDVVYTQDVKQNFSCIFNNNNGTQTDNIDVSVTSTSTELWVTGTKGDTTVYKTAPDSWE | O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O | 500 | 3.30103 | OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O | -2.054668 |
ATSWTMTAEQPDANYLTQNARQFADEVKAATAGALEIKVQSNSTLLKRPEVKRGVQQGVVQIGEVLVSALGNEDPLFEIDSVPFLASSFNESEKLWKATRPLLAQRLDKQGIVLVYGSPWPPQGIYTKKPVAALADLKGTRFRAYSASTSHMAALMGAVPTTVQTPEVPQAFSTGVIDAMLTSPATGVDSQAWDYVKYYYDAQAFIPQSFVIANKRAFQRLPAEVRQAVLDAGAKAEIRGWQTARAKTRELTDTLARNGMSVEPLPPQLAKELQAIGATMVSDWSKKAGADGQQLLDAYRK | C1CC(=O)N[C@@H]1C(=O)O | 0.3 | 6.522879 | O=C1CC[C@@H](C(=O)O)N1 | 0.010792 |
SEFELGAPAGRQAGQQATVDRLRTQVTGFLSGALGKLQALSAQNMDPELAQFRVLDVDRAIMPLLIVAENARNPGLNLVPLHMDMAEDEEVRTQPPMAGSRHIAEFVASARPGRYRAVIDDGSHTRAADIRKDASGTSVIVVDPLRKEKDESAYVDYADNVNMEFGEHAKCAFIPVDIQKSFFDARILSLSLALKMHDKDDAFAAFHETLRNGGDPSHHVSRAQQTEELGATLVLDGAPLVDARMMKHGQAASSVSRYLGNHPEQSTVPVNKRNETLGERTTRHLVKRKVRNRADSEGRVTSGETKEITFSNSVEQKRIALLNRAASYVNSAPPPVVMRMAKLLQDSLLDTN | CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O | 57.200001 | 4.242604 | CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 | -1.451044 |
TKVKRDISAFQKVIQDISLAVNKFNVDIERYVGGDASHLLADGNVLIKATLDGVQSLQNEPPLSSMEALALVGPVQDLSNQILLAIQNLIDKKEPLVQAGFGGKVENNLRQQEEAAQKLSELVSTKVPHELADISRQLSDGIAAGIKKGIDAFAGTGPA | CCCCCC=C/CC=C/CC=C/CC=C/CCCC(=O)O | 0.064 | 7.19382 | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O | 0.440918 |
GSAMAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKEERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNNTRYLLNIVGGRNVQVTPENEANQARWKPTLQQVKL | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O | 131 | 3.882729 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -1.681753 |
GSAMAHVTLQSLSNNDLCLDVYGENGDKTVAGGSVNGWSCHGSWNQVWGLDKEERYRSRVASDRCLTVNADKTLTVEQCGANLAQKWYWEGDKLISRYVDGNNTRYLLNIVGGRNVQVTPENEANQARWKPTLQQVKL | O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C | 152 | 3.818156 | CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O | -1.723149 |
FHLGKCPNPPVQENFDVNKYPGRWYEIEKIPTTFENGRCIQANYSLMENGKIKVLNQELRADGTVNQIEGEATPVNLTEPAKLEVKFSWFMPSAPYHILATDYENYALVYSCTSISQSFHVDFAWILARNVALPPETVDSLKNILTSNNIDVKKMTVTDQVNCPKLSAHHHHHH | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 1 | 6 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C | -0.324415 |
TPVKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC | O=C([O-])CCC([N+])C(=O)NC(C(=O)NC(C(=O)N1C(C=O)CCC1)CCCC[N+])C | 0.207 | 6.68403 | CC(NC(=O)C([N+])CCC(=O)[O-])C(=O)NC(CCCC[N+])C(=O)N1CCCC1C=O | 0.114102 |
PQPPKVLSTPLEIAANLRQLQESHDPLIITFHDRSHRFQSYVVHVDRESNTLALDEMIPRDGEKFIENGEHFRVEGFHDGVRIAWECDHALKISEVDGHRCYSGPLPQEVTYHQRRNAFRAALKLSQLVDIILDGAHLKGNGAMRGKLLDISATGCKLRFEGNVEDRLQLGQVYERFKAGNPLGLVDTMVELRHLHYEERINTTFAGVRFHNLSGQAQRKIESFVYQLQRE | 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 | 0.165 | 6.782516 | Nc1nc2c(ncn2C2OC3COP(=O)([O-])OC4C(COP(=O)([O-])OC3C2O)OC(n2cnc3c(=O)[nH]c(N)nc32)C4O)c(=O)[nH]1 | 0.17724 |
GSSMNAKEILVHSLRLLENGDARGWCDLFHPEGVLEYPYAPPGWKTRFEGRETIWAHMRLHPEHVTWRFTDVQFYETADPDLAIGEYHGDGVVTVSGGKYAADYITVLRTRDGQILLLRVFWNPLRILEAAG | 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 | 0.498 | 6.302771 | 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 | -0.130315 |
GGKHWVVIVAGSNGWYNYRHQADACHAYQIIHRNGIPDEQIVVMMYDDIAYSEDNPTPGIVINRPNGTDVYQGVPKDYTGEDVTPQNFLAVLRGDAEAVKGIGSGKVLKSGPQDHVFIYFTNHGSTGILVFPNEDLHVKDLNETIHYMYKHKMYRKMVFYIEACESGSMMNHLPDNINVYATTAANPRESSYACYYDEKRSTYLGDWYSVNWMEDSDVEDLTKETLHKQYHLVKSHTQTSHVMQYGNKTISTMKVMQFQGMK | c1cc(c2c(c1N)non2)N3CCOCC3 | 0.7 | 6.154902 | Nc1ccc(N2CCOCC2)c2nonc12 | -0.225111 |
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.