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 |
|---|---|---|---|---|---|
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | Cc1c(nc(o1)c2ccccc2)CCOc3cccc(c3)Cc4c(nn(n4)c5ccccc5)CC(=O)O | 0.005 | 8.30103 | Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1 | 1.150727 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CC[C@@H](c1ccccc1)NC(=O)c2ccc3c(c2)ccn3S(=O)(=O)c4cccc5c4cccc5 | 0.565 | 6.247952 | CC[C@H](NC(=O)c1ccc2c(ccn2S(=O)(=O)c2cccc3ccccc23)c1)c1ccccc1 | -0.165458 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CCCc1c(ccc2c1onc2C(F)(F)F)OCCCOc3ccc4c(c3)ccn4CC(=O)O | 0.152 | 6.818156 | CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2c(C(F)(F)F)noc12 | 0.200088 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | Cc1c(n(c2c1cc(cc2)C(=O)N[C@@H](C)c3ccc(cc3)C(C)(C)C)Cc4cccc(c4)OC(C)(C)C(=O)O)C | 0.22 | 6.657578 | Cc1c(C)n(Cc2cccc(OC(C)(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12 | 0.097144 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | c1cc(sc1)c2cc(n(n2)c3ccc(cc3)F)NS(=O)(=O)c4cc(cc(c4)C(F)(F)F)C(F)(F)F | 0.0227 | 7.643974 | O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 0.729502 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CCO[C@@H](Cc1ccc2c(c1)ccn2Cc3c(oc(n3)c4ccccc4Cl)C)C(=O)O | 0.251 | 6.600326 | CCO[C@@H](Cc1ccc2c(ccn2Cc2nc(-c3ccccc3Cl)oc2C)c1)C(=O)O | 0.060442 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | C[n+]1cc2c(ccc(c2OC)OC)c3c1c4cc5c(cc4cc3)OCO5 | 0.566 | 6.247184 | COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC | -0.165951 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl | 3.7 | 5.431798 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -0.688677 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | C[C@]1(C(=O)NC(=O)O1)c2cccc(c2)CN3c4ccccc4N(C3=O)c5c6ccc(cc6on5)OC | 0.0831 | 7.080399 | COc1ccc2c(-n3c(=O)n(Cc4cccc([C@@]5(C)OC(=O)NC5=O)c4)c4ccccc43)noc2c1 | 0.368206 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)O | 9.73 | 5.011887 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | -0.957873 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4cccc4 | 0.185 | 6.732828 | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2cccc2)cc1 | 0.145386 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CC(=CCc1c(cc(c(c1O)C(=O)O)CCc2ccccc2)OC)C | 0.236 | 6.627088 | COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C | 0.077598 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | c1cc2c(cc1O)c(c[nH]2)CCN | 933 | 3.030118 | NCCc1c[nH]c2ccc(O)cc12 | -2.228343 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | c1cc(c(cc1[N+](=O)[O-])C(=O)Nc2ccncc2)Cl | 0.085 | 7.070581 | O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl | 0.361912 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | C[C@@H](c1ccc(nc1)CCOc2ccc(cc2)C[C@H]3C(=O)NC(=O)S3)O | 0.708 | 6.149967 | C[C@H](O)c1ccc(CCOc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)nc1 | -0.228274 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]5[C@@]4(C=C[C@@H](C5(C)C)O)C)C)C(=O)O | 4 | 5.39794 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 | -0.710383 |
GSQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY | Cc1c(nc(o1)c2ccccc2)CCCc3ccc(cc3)C[C@@H](C(=O)O)n4nccn4 | 0.003 | 8.522879 | Cc1oc(-c2ccccc2)nc1CCCc1ccc(C[C@@H](C(=O)O)n2nccn2)cc1 | 1.292949 |
GSHMLGLIKKKANTLLGIDISSTSVKLLELSRSGGRYKVEAYAVEPLPPNAVVEKNIVELEGVGQALSRVLVKAKTNLKSAVVAVAGSAVITKTIEMEAGLSEDELENQLKIEADQYIPYPLEEVAIDFEVQGLSARNPERVDVLLAACRKENVEVREAALALAGLTAKVVDVEAYALERSYALLSSQLGADTDQLTVAVVDIGATMTTLSVLHNGRTIYTREQLFGGRQLTEEIQRRYGLSVEEAGLAKKQGGLPDDYDSEVLRPFKDAVVQQVSRSLQFFFAAGQFNDVDYIVLAGGTASIQDLDRLIQQKIGTPTLV... | 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 | 4.37 | 5.359519 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.735014 |
MSSSTDNFSATMRDGLSNLARRLRFAMKEGSIWLGEQRMILLHTAALGALRKELVDTLGMERARGLFMRMGFHSGVRDAELAKTMRSGHSDFGMLEMGPCLHTIEGVVRVTPLTVDINIAAGVYHGEFLWEDSFEGDVHRQMFGVAQAPVCWMQIGYATGYTSALMGKTILYRELECVGCGHPHCRILGKPLEQWEDGEAELALYQPDPVI | c1cc(c(cc1Cl)Cl)O | 0.6 | 6.221849 | Oc1ccc(Cl)cc1Cl | -0.182192 |
MSSSTDNFSATMRDGLSNLARRLRFAMKEGSIWLGEQRMILLHTAALGALRKELVDTLGMERARGLFMRMGFHSGVRDAELAKTMRSGHSDFGMLEMGPCLHTIEGVVRVTPLTVDINIAAGVYHGEFLWEDSFEGDVHRQMFGVAQAPVCWMQIGYATGYTSALMGKTILYRELECVGCGHPHCRILGKPLEQWEDGEAELALYQPDPVI | Cc1cc(cc(c1)O)C | 4 | 5.39794 | Cc1cc(C)cc(O)c1 | -0.710383 |
MSYYHHHHHHLESTSLYKKAGCMKETAHALKDPWFLSYIPQLTPDTVKYDFKGDWNKAKQALQQPLDYIRTVEEFWSTINSLPKLHQLGNGSTFIFARNNVDASYEAFPNGTRVLVDLYKASVAEKGMDFVLSSVLGEGLTYDVFNGKKVCDVVRLSSRPNQESPELVRLEVWLSDQLYAKDVIPYIRKGLNEAGLSFTDFIMGESTFEKDKKKPSVSGAKS | C[n+]1cn(c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O | 21 | 4.677781 | C[n+]1cn([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 | -1.172062 |
MSYYHHHHHHLESTSLYKKAGCMKETAHALKDPWFLSYIPQLTPDTVKYDFKGDWNKAKQALQQPLDYIRTVEEFWSTINSLPKLHQLGNGSTFIFARNNVDASYEAFPNGTRVLVDLYKASVAEKGMDFVLSSVLGEGLTYDVFNGKKVCDVVRLSSRPNQESPELVRLEVWLSDQLYAKDVIPYIRKGLNEAGLSFTDFIMGESTFEKDKKKPSVSGAKS | C[n+]1cn(c2c1C(=O)N=C(N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N(C)C)OC)OP(=O)(O)OC[C@@H]7[C@H]([C@H]([C@@H](O7)n8cnc9c8ncnc9N)OC)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=NC1=O)N)OC)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)N(C1=O)C)OC)O)O)... | 110 | 3.958607 | CO[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H](COP(=O)(O)O[C@@H]3[C@@H](COP(=O)(O)O[C@@H]4[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]5O[C@@H](n6c[n+](C)c7c(=O)nc(N)[nH]c76)[C@H](O)[C@@H]5O)O[C@@H](n5cnc6c(N(C)C)ncnc65)[C@@H]4OC)O[C@@H](n4cnc5c(N)ncnc54)[C@@H]3OC)O[C@@H](n3ccc(N)nc3=O)[C@@H]2OC)O[C@H]1n1ccc(=O)n(C)c1=O | -1.633109 |
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFGSLFLNDQVTLLKYGVHEAIFAMLASLVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD | Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3ccc(cc3)C(F)(F)F)C | 0.004 | 8.39794 | C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C | 1.212854 |
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFGSLFLNDQVTLLKYGVHEAIFAMLASLVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD | CCC=C/CC=C/CC=C/CC=C/CC=C/CCCC(=O)O | 4 | 5.39794 | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O | -0.710383 |
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFGSLFLNDQVTLLKYGVHEAIFAMLASLVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD | Cc1cc(ccc1OCC(=O)O)SCc2c(nc(s2)c3ccc(c(c3)F)C(F)(F)F)C | 0.022 | 7.657578 | Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O | 0.738223 |
QVADLKAFSKHIYNAYLKNFNMTKKKARSILTGKASHTAPFVIHDIETLWQAEKGLVWKQLVNGLPPYKEISVHVFYRCQCTTVETVRELTEFAKSIPSFGSLFLNDQVTLLKYGVHEAIFAMLASLVNKDGLLVANGSGFVTREFLRSLRKPFSDIIEPKFEFAVKFNALELDDSDLALFIAAIILCGDRPGLMNVPRVEAIQDTILRALEFHLQANHPDAQYLFPKLLQKMADLRQLVTEHAQMMQRIKKTETETSLHPLLQEIYKD | CCCC[N@@](c1cccc(c1C)c2ccc(cc2)SC)S(=O)(=O)c3ccc(c4c3cccc4)OCC(=O)O | 0.0316 | 7.500313 | CCCCN(c1cccc(-c2ccc(SC)cc2)c1C)S(=O)(=O)c1ccc(OCC(=O)O)c2ccccc12 | 0.637404 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | Cc1ccc2c(c1)/C(=C/C(=CC=CC(=CC(=O)O)C)/C)/CCC2 | 0.008 | 8.09691 | CC(C=CC=C(C)/C=C1\CCCc2ccc(C)cc21)=CC(=O)O | 1.01987 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | CC(C)CCC1=C(CCC/C1=CC(=C/C=C/C(=C/C(=O)O)/C)C)C2CC2 | 0.035 | 7.455932 | CC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCC(C2CC2)=C1CCC(C)C | 0.608952 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | Cc1cccc2c1CCC/C2=CC(=C/C=C/C(=C/C(=O)O)/C)C | 0.018 | 7.744728 | CC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCc2c(C)cccc21 | 0.794093 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | Cc1ccc2c(c1)CCC/C2=CC(=C/C=C/C(=C/C(=O)O)/C)C | 0.015 | 7.823909 | CC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCc2cc(C)ccc21 | 0.844854 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | Cc1cccc2c1/C(=C/C(=CC=CC(=CC(=O)O)C)/C)/CCC2 | 0.01 | 8 | CC(C=CC=C(C)/C=C1\CCCc2cccc(C)c21)=CC(=O)O | 0.957743 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | C/C(=CC(=O)O)/C=C/C=C(/C)C=C1/CCCCc2c1cccc2 | 0.009 | 8.045757 | CC(=CC(=O)O)/C=C/C=C(/C)C=C1CCCCc2ccccc21 | 0.987077 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | C[C@H]1CC=CC([C@H]1CC[C@H](C)CCC[C@@H](C)CC(=O)O)(C)C | 0.09 | 7.045757 | C[C@H]1CC=CC(C)(C)[C@H]1CC[C@H](C)CCC[C@@H](C)CC(=O)O | 0.345998 |
EDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAP | CC(C)CCC1=C(CCC/C1=CC(=C/C=C/C(=C/C(=O)O)/C)C)C(C)C | 0.009 | 8.045757 | CC(=C/C=C/C(C)=C/C(=O)O)C=C1CCCC(C(C)C)=C1CCC(C)C | 0.987077 |
SANEDMPVERILEAELAVEPKTETYVEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLEAPHQMT | Cc1c(nc(o1)c2ccccc2)CCOc3ccc(cc3)C[C@@H](C(=O)O)Nc4ccccc4C(=O)c5ccccc5 | 0.001 | 9 | Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1 | 1.598822 |
SNAMMDNMQTEAQPTRTRILNAAREIFSENGFHSASMKAICKSCAISPGTLYHHFISKEALIQAIILQDQERALARFREPIEGIHFVDYMVESIVSLTHEAFGQRALVVEIMAEGMRNPQVAAMLKNKHMTITEFVAQRMRDAQQKGEISPDINTAMTSRLLLDLTYGVLADIEAEDLAREASFAQGLRAMIGGILTAS | c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0.21 | 6.677781 | O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O | 0.110096 |
MNAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | c1ccc2c(c1)cccc2CC3=CC(=O)N4[C@@H](CSC4=C3C5CC5)C(=O)O | 1 | 6 | O=C(O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc34)cc(=O)n21 | -0.324415 |
MNAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | Cc1cccc(c1C)CC2=CC(=O)N3[C@@H](CSC3=C2[NH+](C)C)C(=O)O | 3 | 5.522879 | Cc1cccc(Cc2cc(=O)n3c(c2[NH+](C)C)SC[C@H]3C(=O)O)c1C | -0.630287 |
MNAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | C[NH+](C)C1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4 | 1.8 | 5.744728 | C[NH+](C)c1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)O | -0.488065 |
MNAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | Cc1ccc(c2c1cccc2)CC3=CC(=O)N4[C@@H](CSC4=C3[NH+](C)C)C(=O)O | 1.5 | 5.823909 | Cc1ccc(Cc2cc(=O)n3c(c2[NH+](C)C)SC[C@H]3C(=O)O)c2ccccc12 | -0.437303 |
MNAQAEEFKKYLETNGIKPKQFHKKELIFNQWDPQEYCIFLYDGITKLTSISENGTIMNLQYYKGAFVIMSGFIDTETSVGYYNLEVISEQATAYVIKINELKELLSKNLTHFFYVFQTLQKQVSYSLAKFNDFSINGKLGSICGQLLILTYVYGKETPDGIKITLDNLTMQELGYSSGIAHSSAVSRIISKLKQEKVIVYKNSCFYVQNLDYLKRYAPKLDEWFYLACPATWGKLN | COC1=C2N([C@@H](CS2)C(=O)O)C(=O)C=C1Cc3cccc4c3cccc4 | 65.599998 | 4.183096 | COc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)O | -1.489194 |
SNAKDVLGLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | C(C(=O)COP(=O)(O)O)O | 3.34 | 5.476254 | O=C(CO)COP(=O)(O)O | -0.660178 |
SNAKDVLGLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O | 2.87 | 5.542118 | O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O | -0.617953 |
SNAKDVLGLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)OP(=O)(O)O | 10.98 | 4.959398 | O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O | -0.991523 |
SNAKDVLGLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O | 94.339996 | 4.025304 | O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O | -1.590351 |
SNAKDVLGLTLLEKTLKERLNLKDAIIVSGDSDQSPWVKKEMGRAAVACMKKRFSGKNIVAVTGGTTIEAVAEMMTPDSKNRELLFVPARGGLGEDVKNQANTICAHMAEKASGTYRLLFVPGQLSQGAYSSIIEEPSVKEVLNTIKSASMLVHGIGEAKTMAQRRNTPLEDLKKIDDNDAVTEAFGYYFNADGEVVHKVHSVGMQLDDIDAIPDIIAVAGGSSKAEAIEAYFKKPRNTVLVTDEGAAKKLLRDE | C([C@H](C=O)O)OP(=O)(O)O | 63.290001 | 4.198665 | O=C[C@H](O)COP(=O)(O)O | -1.479213 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGSGGSGGKEKHKILHRLLQDSS | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2nc(c(s2)C(=O)c3ccccc3Cl)c4cccc(c4)Cl | 0.009 | 8.045757 | CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1 | 0.987077 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGSGGSGGKEKHKILHRLLQDSS | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cc(ccc3OC)C#N | 0.02 | 7.69897 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1 | 0.764759 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGSGGSGGKEKHKILHRLLQDSS | CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)Cc3ccccc3 | 0.01 | 8 | CCS(=O)(=O)c1ccc([C@@H](NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | 0.957743 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGSGGSGGKEKHKILHRLLQDSS | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4ccccc4 | 0.02 | 7.69897 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1 | 0.764759 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGSGGSGGKEKHKILHRLLQDSS | CCS(=O)(=O)c1ccc(cc1)CC(=O)Nc2cc(cs2)c3cccnc3OCc4cccc(c4)C#N | 0.019 | 7.721246 | CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3cccc(C#N)c3)cs2)cc1 | 0.77904 |
MHNHNHNHNHNHNGGENLYFQGASLTEIEHLVQSVCKSYRETCQLRLEDLLRQRSNIFSREEVTGYQRKSMWEMWERCAHHLTEAIQYVVEFAKRLSGFMELCQNDQIVLLKAGAMEVVLVRMCRAYNADNRTVFFEGKYGGMELFRALGCSELISSIFDFSHSLSALHFSEDEIALYTALVLINAHRPGLQEKRKVEQLQYNLELAFHHHLCKTHRQSILAKLPPKGKLRSLCSQHVERLQIFQHLHPIVVQAAFPPLYKELFSGGSGGSGGKEKHKILHRLLQDSS | CCS(=O)(=O)c1ccc(cc1)[C@H](C(=O)Nc2ccc(cc2)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)C | 0.01 | 8 | CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1 | 0.957743 |
RSELRFDPGTSNRNFRIAASDFGQALMLPRLYATLEETAPQVRVTGVNLRHGPLVEELESGSIDIAFGGFPTLSAGIKTQTLFREEYVCVMRQSHPALTHGLDLEAFRQCRHIIVTAHEFNHVHEQVEARLLELLPPESIRFTTENFLVSAVIAEETDVILTIPSRLARWFANRGGLTIFPVPIELPSIEVKQYWHERYDKDPGNIWLRRVIAKIGFQNPPAE | c1c(cc(c(c1Cl)O)Cl)Cl | 0.0228 | 7.642065 | Oc1c(Cl)cc(Cl)cc1Cl | 0.728278 |
RSELRFDPGTSNRNFRIAASDFGQALMLPRLYATLEETAPQVRVTGVNLRHGPLVEELESGSIDIAFGGFPTLSAGIKTQTLFREEYVCVMRQSHPALTHGLDLEAFRQCRHIIVTAHEFNHVHEQVEARLLELLPPESIRFTTENFLVSAVIAEETDVILTIPSRLARWFANRGGLTIFPVPIELPSIEVKQYWHERYDKDPGNIWLRRVIAKIGFQNPPAE | c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O | 0.11 | 6.958607 | Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | 0.290128 |
MAWPKVQPEVNIGVVGHVAHGKTTLVQAITGIWTSKHSEELKRGMTIKLGYAETNIGVCESCKKPEAYVTEPSCKSCGSDDEPKFLRRISFIDAPGHEVLMATMLSGAALMDGAILVVAANEPFPQPQTREHFVALGIIGVKNLIIVQNKVDVVSKEEALSQYRQIKQFTKGTWAENVPIIPVSALHKINIDSLIEGIEEYIKTPYRDLSQKPVMLVIRSFDVNKPGTQFNELKGGVIGGSIIQGLFKVDQEIKVLPGLRVEKQGKVSYEPIFTKISSIRFGDEEFKEAKPGGLVAIGTYLDPSLTKADNLLGSIITLAD... | 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 | 0.24 | 6.619789 | 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 | 0.072919 |
MAWPKVQPEVNIGVVGHVAHGKTTLVQAITGIWTSKHSEELKRGMTIKLGYAETNIGVCESCKKPEAYVTEPSCKSCGSDDEPKFLRRISFIDAPGHEVLMATMLSGAALMDGAILVVAANEPFPQPQTREHFVALGIIGVKNLIIVQNKVDVVSKEEALSQYRQIKQFTKGTWAENVPIIPVSALHKINIDSLIEGIEEYIKTPYRDLSQKPVMLVIRSFDVNKPGTQFNELKGGVIGGSIIQGLFKVDQEIKVLPGLRVEKQGKVSYEPIFTKISSIRFGDEEFKEAKPGGLVAIGTYLDPSLTKADNLLGSIITLAD... | 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 | 0.52 | 6.283997 | 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 | -0.142351 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | COCc1cc(cc2c1O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O | 0.011 | 7.958607 | COCc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21 | 0.931207 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H]1c2cc(ccc2O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCC5)O | 0.0015 | 8.823909 | C[C@@H]1c2cc(O)ccc2O[C@@H](c2ccc(OCCN3CCCC3)cc2)[C@H]1c1ccc(O)cc1 | 1.485933 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1cc(ccc1[C@@H]2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF | 0.059 | 7.229148 | Oc1ccc2c(c1)O[C@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 0.463566 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H]1CN(C[C@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O | 0.0004 | 9.39794 | C[C@@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@H]1C | 1.853933 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | Cc1c(ccc2c1CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C)O | 0.16 | 6.79588 | Cc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1 | 0.185807 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | Cc1cc2c(cc1O)CCN([C@@H]2c3ccc(cc3)/C=C/C(=O)O)CC(C)C | 0.61 | 6.21467 | Cc1cc2c(cc1O)CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1 | -0.186794 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | CC(C)CN1CCc2cc(ccc2[C@H]1c3ccc(cc3)/C=C/C(=O)O)O | 0.026 | 7.585027 | CC(C)CN1CCc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1 | 0.691712 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccc(cc3[nH]c2c4ccccc4)OCCN5CCCCC5 | 0.008 | 8.09691 | C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2cc(OCCN3CCCCC3)ccc12 | 1.01987 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1cc(ccc1[C@H]2C3=C(CCOc4c3ccc(c4)O)c5ccc(cc5O2)O)OCCN6CC(C6)CF | 0.055 | 7.259637 | Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21 | 0.483112 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1ccc(cc1)[N@@]2CCc3cc(ccc3[C@H]2c4ccc(cc4)[N@]5CC[N@@]6CCCC[C@H]6C5)O | 0.063 | 7.200659 | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(N2CCN3CCCC[C@H]3C2)cc1 | 0.445302 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1ccc(cc1)N2CCc3cc(ccc3[C@H]2c4ccc(cc4)OCCN5CCCCC5)O | 0.019 | 7.721246 | Oc1ccc2c(c1)CCN(c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1 | 0.77904 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@H]1CN(C[C@@H]1C)CCOc2ccc(cc2)[C@H]3[C@H](Sc4cc(ccc4O3)O)c5ccc(cc5)O | 0.0005 | 9.30103 | C[C@H]1CN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)C[C@@H]1C | 1.791806 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1cc(ccc1[C@H]2[C@H]3CC(C[C@H]3c4cc(ccc4O2)O)(F)F)O | 0.0083 | 8.080922 | Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CC(F)(F)C[C@@H]32)cc1 | 1.00962 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | CC1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c4ccc(cc4sc3c5ccc(cc5)O)O | 0.00044 | 9.356547 | CC1CCN(CCOc2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1 | 1.827397 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | Cc1cc(ccc1C2=C(c3ccc(cc3OC2=O)O)Cc4ccc(cc4)/C=C/C(=O)O)F | 0.0039 | 8.408936 | Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O | 1.219903 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5 | 0.0013 | 8.886057 | C[C@@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1 | 1.525775 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@H](CCc1ccc(cc1)O)NC(=O)Cc2c3ccccc3[nH]c2c4ccccc4 | 0.001 | 9 | C[C@H](CCc1ccc(O)cc1)NC(=O)Cc1c(-c2ccccc2)[nH]c2ccccc12 | 1.598822 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@H](COc1ccc(cc1)[C@H]2[C@H](Sc3cc(ccc3O2)O)c4ccc(cc4)O)N5CCCC5 | 0.0017 | 8.769551 | C[C@H](COc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1)N1CCCC1 | 1.451086 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | CC(C)(CN1[C@@H]2CCC[C@]1(c3c(c4ccccc4[nH]3)C2)c5c(cc(cc5F)/C=C/C(=O)O)F)F | 0.01 | 8 | CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2 | 0.957743 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCCN5CCCC5)O | 0.00032 | 9.49485 | O=C(c1ccc(OCCN2CCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12 | 1.91606 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1cc(c2c(c1)O[C@H]([C@@H]3[C@H]2CCC3)c4ccc(cc4)O)O | 0.00029 | 9.537602 | Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1 | 1.943467 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1cc(ccc1[C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O | 0.0008 | 9.09691 | Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCCCC3)cc2)cc1 | 1.660949 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@]1(c2ccc(cc2CCN1c3ccc(cc3)F)O)c4ccc(cc4)/C=C/C(=O)O | 0.016 | 7.79588 | C[C@@]1(c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1 | 0.826886 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | c1ccc2c(c1)c3c([nH]2)[C@H](N(CC3)CCC(=O)O)c4ccc(cc4)Cl | 13.8 | 4.860121 | O=C(O)CCN1CCc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1 | -1.055167 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H]1Cc2c3ccccc3[nH]c2[C@@](N1CC(C)(C)F)(C)c4c(cc(cc4F)/C=C/C(=O)O)F | 0.01 | 8 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F | 0.957743 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H]1Cc2cc(ccc2[C@H](N1CC(C)C)c3ccc(cc3)/C=C/C(=O)O)O | 0.019 | 7.721246 | CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1 | 0.77904 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H]1c2c(ccc(c2F)O)O[C@H]([C@H]1c3ccc(cc3)O)c4ccc(cc4)OCCN5CCCCC5 | 0.0014 | 8.853872 | C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1 | 1.505142 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | CS(=O)(=O)c1ccc(cc1)c2ccc3cc(ccc3c2Oc4ccc(cc4)OCCN5CCCCC5)O | 0.00051 | 9.29243 | CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1 | 1.786292 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | CC(C)CN1CCc2cc(ccc2[C@@]1(C)c3ccc(cc3)/C=C/C(=O)O)O | 0.044 | 7.356547 | CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1 | 0.545239 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O | 0.00092 | 9.036212 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 1.622037 |
NSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLESAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKSVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKSKNVVPLYDLLLEMLDAHRLHA | C[C@@H]1Cc2c3ccccc3[nH]c2[C@H](N1CC(C)(C)F)c4c(cc(cc4F)/C=C/C(=O)O)F | 0.000676 | 9.170053 | C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F | 1.707839 |
MATVEPETTPTPNPPTTEEEKTESNQEVANPEHYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATKSGSTTKNRFVV | C[n+]1cn(c2c1C(=O)NC(=C2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)O | 0.009 | 8.045757 | C[n+]1cn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2cc(N)[nH]c(=O)c21 | 0.987077 |
MGHHHHHHMSGVRPPIMNGPMHPRPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMYHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASVEETADSTLCHILNLYRRTTWLHQALREGTRVQSVEQIREVASGAARIRGETLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGIERALGLQRVSTLQDLLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQA... | 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 | 0.065 | 7.187087 | 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 | 0.436601 |
MGHHHHHHMSGVRPPIMNGPMHPRPLVALLDGRDCTVEMPILKDVATVAFCDAQSTQEIHEKVLNEAVGALMYHTITLTREDLEKFKALRIIVRIGSGFDNIDIKSAGDLGIAVCNVPAASVEETADSTLCHILNLYRRTTWLHQALREGTRVQSVEQIREVASGAARIRGETLGIIGLGRVGQAVALRAKAFGFNVLFYDPYLSDGIERALGLQRVSTLQDLLFHSDCVTLHCGLNEHNHHLINDFTVKQMRQGAFLVNTARGGLVDEKALAQALKEGRIRGAALDVHESEPFSFSQGPLKDAPNLICTPHAAWYSEQA... | c1ccc(cc1)C/C(=NO)/C(=O)O | 0.37 | 6.431798 | O=C(O)C(Cc1ccccc1)=NO | -0.047598 |
MVLGKPQTDPTLEWFLSHCHIHKYPSKSTLIHQGEKAETLYYIVKGSVAVLIKDEEGKEMILSYLNQGDFIGELGLFEEGQERSAWVRAKTACEVAEISYKKFRQLIQVNPDILMRLSAQMARRLQVTSEKVGNLAFLDVTGRIAQTLLNLAKQPDAMTHPDGMQIKITRQEIGQIVGCSRETVGRILKMLEDQNLISAHGKTIVVYGTR | c1nc2c(n1[C@H]3[C@@H]([C@H]4C(O3)CO[P@](=O)(O4)O)O)N=C(NC2=O)N | 25.6 | 4.59176 | Nc1nc2c(ncn2[C@@H]2OC3CO[P@@](=O)(O)O[C@H]3[C@H]2O)c(=O)[nH]1 | -1.227208 |
TMSEIDRIAQNIIKSHLETCQYTMEELHQLAWQTHTYEEIKAYQSKSREALWQQCAIQITHAIQYVVEFAKRITGFMELCQNDQILLLKSGCLEVVLVRMCRAFNPLNNTVLFEGKYGGMQMFKALGSDDLVNEAFDFAKNLCSLQLTEEEIALFSSAVLISPDRAWLLEPRKVQKLQEKIYFALQHVIQKNHLDDETLAKLIAKIPTITAVCNLHGEKLQVFKQSHPDIVNTLFPPLYKELFN | CC(=C/C(=O)O)C=CC=C(/C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C | 0.16 | 6.79588 | CC(C=CC=C(C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)=CC(=O)O | 0.185807 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | c1csc(n1)c2nc(on2)C3CCN(CC3)C(=O)CCCC(F)(F)F | 0.4 | 6.39794 | O=C(CCCC(F)(F)F)N1CCC(c2nc(-c3nccs3)no2)CC1 | -0.069304 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | CCCS(=O)(=O)NCc1nc(cs1)c2ccc(cc2)C(=O)NCCC(F)(F)F | 0.56 | 6.251812 | CCCS(=O)(=O)NCc1nc(-c2ccc(C(=O)NCCC(F)(F)F)cc2)cs1 | -0.162984 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | c1ccnc(c1)c2csc(n2)NC(=O)COc3cccc(c3)F | 50 | 4.30103 | O=C(COc1cccc(F)c1)Nc1nc(-c2ccccn2)cs1 | -1.413589 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | CC(C)(C)OC(=O)N(C)Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3 | 3 | 5.522879 | CN(Cc1ccc(N2CCC(CCC(=O)N3CCCC3)CC2)cc1)C(=O)OC(C)(C)C | -0.630287 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | c1ccnc(c1)c2csc(n2)NC(=O)Cc3ccc(cc3)F | 9.9 | 5.004365 | O=C(Cc1ccc(F)cc1)Nc1nc(-c2ccccn2)cs1 | -0.962696 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-] | 7.4 | 5.130768 | [N-]=[N+]=NCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1 | -0.881661 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | C1CCC(C1)CNC(=O)N2CCCC2 | 6 | 5.221849 | O=C(NCC1CCCC1)N1CCCC1 | -0.823271 |
MGSSHHHHHHSSGLVPRGSHMTTSAASQASLPRGRRTARPSGDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGENR | C1CCC(C1)CCC(=O)N2CCCC2 | 12 | 4.920819 | O=C(CCC1CCCC1)N1CCCC1 | -1.016255 |
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.