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
|
|---|---|---|---|---|---|
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | C[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 | 0.00005 | 10.30103 | C[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 | 2.432884 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1cc2c3cc1C(=O)NS(=O)(=O)CCOCCCCCCN3C[C@@]4(CCc5c4ccc(c5)Cl)CO2 | 0.01 | 8 | O=C1NS(=O)(=O)CCOCCCCCCN2C[C@@]3(CCc4cc(Cl)ccc43)COc3ccc1cc32 | 0.957743 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1cc(nn1C)CSCc2c(c(n(n2)C)C)c3cccc4c3[nH]c(c4CCCOc5cccc6c5cccc6)C(=O)O | 0.098 | 7.008774 | Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)[nH]c23)nn1C | 0.322289 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1ccc2c(c1)cccc2OCCCc3c4cccc(n4nc3C(=O)O)c5ccc(cc5)C(=O)O | 0.54 | 6.267606 | O=C(O)c1ccc(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)nn23)cc1 | -0.152858 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1ccc2c(c1)cccc2OCCCc3c4ccccc4[nH]c3C(=O)O | 0.34 | 6.468521 | O=C(O)c1[nH]c2ccccc2c1CCCOc1cccc2ccccc12 | -0.024056 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | Cc1cc(cc(c1Cl)C)OCCCc2c3ccccc3sc2C(=O)O | 0.32 | 6.49485 | Cc1cc(OCCCc2c(C(=O)O)sc3ccccc23)cc(C)c1Cl | -0.007177 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CNC(=O)C[C@@H](Cc1ccc(c(c1)Cl)Cl)NC(=O)CN2c3ccccc3CC[C@@H](C2=O)NC(=O)C[C@H](Cc4ccc(cc4)Br)N | 1.49 | 5.826814 | CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1C(=O)[C@@H](NC(=O)C[C@@H](N)Cc2ccc(Br)cc2)CCc2ccccc21 | -0.435441 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5 | 0.31 | 6.508638 | O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCC3 | 0.001662 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | CN1C/C=C/CCCC[N@@]2C[C@@]3(CCCc4c3ccc(c4)Cl)COc5c2cc(cc5)[C@](CC1=O)(C(=O)O)O | 0.0017 | 8.769551 | CN1C/C=C/CCCCN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)[C@@](O)(C(=O)O)CC1=O | 1.451086 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | C[C@H]1C/C=C/[C@@H]([C@@H]2CC[C@H]2C[N@@]3C[C@@]4(CCCc5c4ccc(c5)Cl)COc6c3cc(cc6)C(=O)NS(=O)(=O)[C@@H]1C)O | 0.000051 | 10.29243 | C[C@H]1C/C=C/[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS(=O)(=O)[C@@H]1C | 2.427371 |
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEGG | c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCCS5=O | 0.074 | 7.130768 | O=C(O)c1c(CCCOc2cccc3ccccc23)c2cccc3c2n1CCCS3=O | 0.400497 |
GHMASTSSLTPPKTMFIVGSMLDTDWKVWKPMAGVYGMDGQFYSMIYFDANSEFKFGTKENEYIGINDNRVTVTDKAGAGVSGSDNFVVENAGWYLFYVKAAVKGDDYQFTITFYPAEVYLFGNTTGGSWAFNDEWKFTVPATKDGNFVSPAMTASGEVRMCFKTDLDWWRTEFTLHDGEIFYRDFNLIDSWTEKGDGYSIQGSAGNVIHLNFTAGTGEKK | 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 | 134.199997 | 3.872247 | 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 | -1.688472 |
GGSMNIVITGAKGFVGKNLKADLTSTTDHHIFEVHRQTKEEELESALLKADFIVHLAGVGSYLDHVLDILTRNTKKPAILLSSSIQATQDNPYGESKLQGEQLLREYAEEYGNTVYIYRWPNLFGKWCKPNYNSVIATFCYKIARNEEIQVNDRNVELTLNYVDDIVAEIKRAIEGTPTIENGVPTVPNVFKVTLGEIVDLLYKFKQSRLDRTLPKLDNLFEKDLYSTYLSYLPSTDFSYPLLMNVDDRGSFTEFIKTPDRGQVSVNISKPGITKGNHWHHTKNEKFLVVSGKGVIRFRHVNDDEIIEYYVSGDKLEVVDIPVGYTHNIENLGDTDMVTIMWVNEMFDPNQPDTYFLEV | CC(=C)C1=C(C(=O)C=CC=C1)O | 27 | 4.568636 | C=C(C)c1ccccc(=O)c1O | -1.242032 |
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFAALSCGATPQDLNTMLNTVGGHQAAMHMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYIDRFYKTIRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVL | Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4 | 0.232 | 6.634512 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 0.082357 |
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFAALSCGATPQDLNTMLNTVGGHQAAMHMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYIDRFYKTIRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVL | Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4 | 0.26 | 6.585027 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 0.050633 |
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFAALSCGATPQDLNTMLNTVGGHQAAMHMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYIDRFYKTIRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVL | Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4 | 0.12 | 6.920819 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | 0.265902 |
PIVQNLQGQMVHQCISPRTLNAWVKVVEEKAFSPEVIPMFAALSCGATPQDLNTMLNTVGGHQAAMHMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYSPTSILDIRQGPKEPFRDYIDRFYKTIRAEQASQEVKNAATETLLVQNANPDCKTILKALGPGATLEEMMTACQGVGGPGHKARVL | c1ccc(cc1)c2c3c([nH]n2)C(=O)N[C@H]3c4ccc(cc4)O | 1.2 | 5.920819 | O=C1N[C@@H](c2ccc(O)cc2)c2c(-c3ccccc3)n[nH]c21 | -0.375176 |
SMKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C | 0.00309 | 8.510041 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2 | 1.28472 |
SMKDVPDSQQHPAPEKSSKVSEQLKCCSGILKEMFAKKHAAYAWPFYKPVDVEALGLHDYCDIIKHPMDMSTIKSKLEAREYRDAQEFGADVRLMFSNCYKYNPPDHEVVAMARKLQDVFEMRFAKMPDE | Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(nc(nc4[nH]3)C)c5ccnc6c5cccc6 | 0.0014 | 8.853872 | COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12 | 1.505142 |
MHHHHHHSSGVDLGTENLYFQSMGKVKATPMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRRLPKPPTGEKTSVKR | COc1cc(ccc1O)/C=C/C(=C/C(=O)/C=Cc2ccc(c(c2)OC)O)/O | 0.005 | 8.30103 | COc1cc(C=CC(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O | 1.150727 |
MHHHHHHSSGVDLGTENLYFQSMGKVKATPMTPEQAMKQYMQKLTAFEHHEIFSYPEIYFLGLNAKKRQGMTGGPNNGGYDDDQGSYVQVPHDHVAYRYEVLKVIGKGSFGQVVKAYDHKVHQHVALKMVRNEKRFHRQAAEEIRILEHLRKQDKDNTMNVIHMLENFTFRNHICMTFELLSMNLYELIKKNKFQGFSLPLVRKFAHSILQCLDALHKNRIIHCDLKPENILLKQQGRSGIKVIDFGSSCYEHQRVYTYIQSRFYRAPEVILGARYGMPIDMWSLGCILAELLTGYPLLPGEDEGDQLACMIELLGMPSQKLLDASKRAKNFVSSKGYPRYCTVTTLSDGSVVLNGGRSRRGKLRGPPESREWGNALKGCDDPLFLDFLKQCLEWDPAVRMTPGQALRHPWLRRRLPKPPTGEKTSVKR | COC(=N)c1nc2ccc3c(c2s1)c(ncn3)Nc4ccc(cc4Cl)Cl | 0.0108 | 7.966576 | COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1 | 0.936316 |
MSQTNANDLRNNEVFFISPSNNTNKVLDKISQSEVKLWNKLSGANQKWRLIYDTNKQAYKIKVMDNTSLILTWNAPLSSVSVKTDTNGDNQYWYLLQNYISRNVIIRNYMNPNLVLQYNIDDTLMVSTQTSSSNQFFKFSNCIYEALNNRNCKLQTQLNSDRFLSKNLNSQIIVLWQWIDSSRQKWIIEYNETKSAYTLKCQENNRYLTWIQNSNNYVETYQSTDSLIQYWNINYLDNDASKYILYNLQDTNRVLDVYNSQIANGTHVIVDSYHGNTNQQWIINLI | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O | 0.0515 | 7.288193 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | 0.501418 |
MSQTNANDLRNNEVFFISPSNNTNKVLDKISQSEVKLWNKLSGANQKWRLIYDTNKQAYKIKVMDNTSLILTWNAPLSSVSVKTDTNGDNQYWYLLQNYISRNVIIRNYMNPNLVLQYNIDDTLMVSTQTSSSNQFFKFSNCIYEALNNRNCKLQTQLNSDRFLSKNLNSQIIVLWQWIDSSRQKWIIEYNETKSAYTLKCQENNRYLTWIQNSNNYVETYQSTDSLIQYWNINYLDNDASKYILYNLQDTNRVLDVYNSQIANGTHVIVDSYHGNTNQQWIINLI | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O | 29,900 | 1.524329 | CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O | -3.193673 |
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPKGEA | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O | 0.028 | 7.552842 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.671079 |
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPKGEA | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O | 42 | 4.376751 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.365046 |
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPKGEA | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O | 0.03 | 7.522879 | CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0.65187 |
ADYDLKFGMNAGTSSNEYKAAEMFAKEVKEKSQGKIEISLYPSSQLGDDRAMLKQLKDGSLDFTFAESARFQLFYPEAAVFALPYVISNYNVAQKALFDTEFGKDLIKKMDKDLGVTLLSQAYNGTRQTTSNRAINSIADMKGLKLRVPNAATNLAYAKYVGASPTPMAFSEVYLALQTNAVDGQENPLAAVQAQKFYEVQKFLAMTNHILNDQLYLVSNETYKELPEDLQKVVKDAAENAAKYHTKLFVDGEKDLVTFFEKQGVKITHPDLVPFKESMKPYYAEFVKQTGQKGESALKQIEAINPKGEA | CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)O | 20 | 4.69897 | CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | -1.158478 |
MGPSVLLLLALLVGFVLLLVRGYPKARGHLPPGPRPLPLLGNLLQMDRGGFLNSFMRIREKYGDVFTVHLGPRPVVMLYGTEAIREALVDQAEAFSGRGTIAVIKPVIGDYGMIFSNGERWKVLRRFSLATMRDFGMGKRSVEDRIQEEAQCLVEELQKSQGAPLDPTFLFQCITANIICSIVFGERYDYKDRQFLRLLDLFYRTFSLMSSFSSQVFELFSGFMKYFPGAHRQITRNLQEILDYVGQSVEKHRATLDPSNPRDFIDTYLLRMEKEKSNQHTEFHHQNLLISVLSLFFAGTETTSTTLRYGFLLMLKYPHVAEKVQKEIDQVIGSHRLPTLEDRTKMPYTDAVIHEIQRFSDLAPIGAPHKVTKDTLFRGYLLPKNTEVYPILSSALHDPQYFEQPGTFNPDHFLDANGALKKSEAFMPFSIGKRICLGEGIARNELFLFFTTILQNFSVSSSVAPKDIDLSPKESGIGKVPQTYQISFLARHH | c1cc(ccc1c2cnc[nH]2)Cl | 2.3 | 5.638272 | Clc1ccc(-c2cnc[nH]2)cc1 | -0.556311 |
MASHDKQFSLFLHKASAHGWKVAFVLEELSLSYEIVLVDVAKNEQKSPEFMKLNPNGRTPALIDHGNSDFVIWESNAMVQYVADKYDTERKISMAPGTDDFYIQLQWQYFQGTGQGPYFGQLVWFTLYHEEKIPSAVTRYKEEALRVFSVLERVLSNQEWLVGGKMTIADISFVSWNDMIVHFLDNFDFEKEFPATAAWHYKMLKRPTIKRPWDERRKLMSRQ | 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 | 3.09 | 5.510042 | 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 | -0.638517 |
MHHHHHHENLYFQGMPNVRNPFDLLLLPTWIVPVEPAGVVLRDHALGIRDGQIALVAPREQAMRHGATEIRELPGMLLAPGLVNAHGHSAMSLFRGLADDLPLMTWLQDHIWPAEGQWVSEDFIRDGTELAIAEQVKGGITCFSDMYFYPQAICGVVHDSGVRAQVAIPVLDFPIPGARDSAEAIRQGMALFDDLKHHPRIRIAFGPHAPYTVSDDKLEQILVLTEELDASIQMHVHETAFEVEQAMERNGERPLARLHRLGLLGPRFQAVHMTQVDNDDLAMLVETNSSVIHCPESNLKLASGFCPVEKLWQAGVNVAIGTDGAASNNDLDLLGETRTAALLAKAVYGQATALDAHRALRMATLNGARALGLERLIGSLEAGKAADLVAFDLSGLAQQPVYDPVSQLIYASGRDCVRHVWVGGRQLLDDGRLLRHDEQRLIARAREWGAKIAASDRS | CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C@H]3O)O)O | 0.000005 | 11.318759 | CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O | 3.085329 |
SNTQAERSIIGMIDMFHKYTRRDDKIDKPSLLTMMKENFPNFLSACDKKGTNYLADVFEKKDKNEDKKIDFSEFLSLLGDIATDYHKQSHGAAPCSGGSQ | c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O | 125 | 3.90309 | O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12 | -1.6687 |
GEMVFGKDALLGPRRPRPHKIWKKKYIKLIVVGDSGLGKTTLIKSLISIPGERLQVHDGSYTPTEQFRRDPESLSSTVSWRDEEDRVIWVYKIQDTPGYGDELDVFRNLKMVQDYIESQNRKWLELEQARDRKEDLAEIEDPRVDLCIFCIPPHRLRPIDLKYMFELGKHVPVVPVVTKADTMTIREANTYRTEVANRIANPMVPGIHDKINIFKFERDTLERAGVQDHATPHPPFLVIASNDISEELAAAEPPLFWPERRYPWGTAEAFNKEHSDLLAVRALLMKEALEEISKTKRARYEAWRRTTL | c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=S)(O)O)O)O)N=C(NC2=O)N | 5.4 | 5.267606 | Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(O)(O)=S)[C@@H](O)[C@H]2O)c(=O)[nH]1 | -0.793937 |
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAPYAAALEHHHH | Cc1c(cccc1c2ccc3c(c2)OCCO3)COc4cc(c(cc4F)CNCC(=O)CC(=O)O)F | 0.08 | 7.09691 | Cc1c(COc2cc(F)c(CNCC(=O)CC(=O)O)cc2F)cccc1-c1ccc2c(c1)OCCO2 | 0.378791 |
GSHMPLSNFEHKVITECVTIVLGDAIQVAKCYGESVLVNAANTHLKHGGGIAGAINAASKGAVQKESDEYILAKGPLQVGDSVLLQGHSLAKNILHVVGPDARAKQDVSLLSKCYKAMNAYPLVVTPLVSAGIFGVKPAVSFDYLIREAKTRVLVVVNSQDVYKSLTI | 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 | 2.95 | 5.530178 | 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 | -0.625608 |
MKARRSNELSKLRMRFFSALNHTSEIDLHTLFDNLKSNLTLGSIEHLQEGSVTYAIIQELLKGADAQKKIESFLKGAIKNVIHPGVIKGLTPNEINWNVAKAYPEYYEHEKLPDVTFGGFKVRDSNEFKFKTNVQTSIWFSIKPELFMPSKQQEALKRRREQYPGCKIRLIYSSSLLNPEANRQMKAFAKKQNISLIDIDSVKTDSPLYPLIKAELANLGMGGNPAAASDLCRWIPELFNEGFYVDIDLPVDSSKIVEGHQITGGVPIMLNMGSIISEPIAPHHRRQEAVCMNTDIIAYANDRETQVMMDTVALHLKNIYDDPYTALKDTPLAQTAFFNRCEEEGKNIFELRKGLQDAFRSDSLLELYVFLGPAKFKEVFKLKETQIKYIDDHISEFNEHDLLLHLISDNPSEINQHTLDFGRAKVMYMDIAKEHYSAFYKPLVEEISGPGAIYNALGGASNFTTTHRRSTGPMLPTTPPRVLQVFCDAHDKGPFVSDNIARWQTNVRELGVLNREGLSWLPSVG | C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(O)O[P@](=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O | 0.1 | 7 | O=c1ccn([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 0.316664 |
SMSGISPKKSKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDLEGD | CN(C)Cc1ccn-2c1NC(=O)c3c2cccc3Cl | 0.137 | 6.863279 | CN(C)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 0.229015 |
SMSGISPKKSKYMTPMQQKLNEVYEAVKNYTDKRGRRLSAIFLRLPSRSELPDYYLTIKKPMDMEKIRSHMMANKYQDIDSMVEDFVMMFNNACTYNEPESLIYKDALVLHKVLLETRRDLEGD | CCC(CC)Cc1ccn-2c1NC(=O)c3c2cccc3Cl | 0.17 | 6.769551 | CCC(CC)Cc1ccn2c1[nH]c(=O)c1c(Cl)cccc12 | 0.168928 |
MKLVMAIIKPFKLDEVREALTSLGIQGLTVSEVKGFGRQKGQTEIYRGAEYSVSFLPKVKVEVAVSDDQYEQVVEAIQKAANTGRIGDGKIFVLDIAQAVRIRTGETNTEAL | 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 | 2 | 5.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -0.517399 |
MKLVMAIIKPFKLDEVREALTSLGIQGLTVSEVKGFGRQKGQTEIYRGAEYSVSFLPKVKVEVAVSDDQYEQVVEAIQKAANTGRIGDGKIFVLDIAQAVRIRTGETNTEAL | 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 | 20 | 4.69897 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | -1.158478 |
GVTFDDGAYTGIREINFEYNSETAIGGLRVTYDLNGMPFVAEDHKSFITGFKPVKISLEFPSEYIVEVSGYVGKVEGYTVIRSLTFKTNKQTYGPYGVTNGTPFSLPIENGLIVGFKGSIGYWLDYFSIYLSL | O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(CO)OCC1O)C | 16 | 4.79588 | CC(=O)NC1C(OC2C(O)COC(CO)C2O)OC(CO)C(O)C1O | -1.096351 |
GVTFDDGAYTGIREINFEYNSETAIGGLRVTYDLNGMPFVAEDHKSFITGFKPVKISLEFPSEYIVEVSGYVGKVEGYTVIRSLTFKTNKQTYGPYGVTNGTPFSLPIENGLIVGFKGSIGYWLDYFSIYLSL | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1Oc2ccc(cc2)[N+](=O)[O-])CO)O)O | 20 | 4.69897 | CC(=O)N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O | -1.158478 |
QDSTSDLIPAPPLSKVPLQQNFQDNQFHGKWYQVGRAGNAAPREDKDLLKMTAQTYELKEDKSYNVTAVRFRKKMCEYLTMTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVQQNREYFSISLLGRTKELASELKENFIRFSKSLGLPENHIVFPVPIDQCIDGSAWSHPQFEK | c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO | 0.000234 | 9.630784 | O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@@H](Cc1ccc(NC(=S)NC(CO)(CO)CO)cc1)N(CC(=O)O)CC(=O)O | 2.003204 |
QDSTSDLIPAPPLSKVPLQQNFQDNQFHGKWYQVGRAGNAAPREDKDLLKMTAQTYELKEDKSYNVTAVRFRKKMCEYLTMTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVQQNREYFSISLLGRTKELASELKENFIRFSKSLGLPENHIVFPVPIDQCIDGSAWSHPQFEK | c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO | 0.000273 | 9.563837 | O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@@H](Cc1ccc(NC(=S)NC(CO)(CO)CO)cc1)N(CC(=O)O)CC(=O)O | 1.960286 |
QDSTSDLIPAPPLSKVPLQQNFQDNQFHGKWYQVGRAGNAAPREDKDLLKMTAQTYELKEDKSYNVTAVRFRKKMCEYLTMTFVPGSQPGEFTLGNIKSYPGLTSYLVRVVSTNYNQHAMVFFKKVQQNREYFSISLLGRTKELASELKENFIRFSKSLGLPENHIVFPVPIDQCIDGSAWSHPQFEK | c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO | 0.0171 | 7.767004 | O=C(O)CN(CC(=O)O)[C@H]1CCCC[C@@H]1N(CC(=O)O)C[C@@H](Cc1ccc(NC(=S)NC(CO)(CO)CO)cc1)N(CC(=O)O)CC(=O)O | 0.808374 |
MTTTERPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVCREVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEVDRWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVDSDKLREWFAKLNRSATNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLIDKWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMASTLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVTIAGVDLPAGTPVMLSYGSANHDTGKYEAPSQYDLHRPPLPHLAFGAGNHACAGIYFANHVMRIALEELFEAIPNLERDTREGVEFWGWGFRGPTSLHVTWEV | COc1cccc(c1O)OC | 1.7 | 5.769551 | COc1cccc(OC)c1O | -0.472151 |
MTTTERPDLAWLDEVTMTQLERNPYEVYERLRAEAPLAFVPVLGSYVASTAEVCREVATSPDFEAVITPAGGRTFGHPAIIGVNGDIHADLRSMVEPALQPAEVDRWIDDLVRPIARRYLERFENDGHAELVAQYCEPVSVRSLGDLLGLQEVDSDKLREWFAKLNRSATNAAVDENGEFANPEGFAEGDQAKAEIRAVVDPLIDKWIEHPDDSAISHWLHDGMPPGQTRDREYIYPTIYVYLLGAMQEPGHGMASTLVGLFSRPEQLEEVVDDPTLIPRAIAEGLRWTSPIWSATARISTKPVTIAGVDLPAGTPVMLSYGSANHDTGKYEAPSQYDLHRPPLPHLAFGAGNHACAGIYFANHVMRIALEELFEAIPNLERDTREGVEFWGWGFRGPTSLHVTWEV | COc1ccccc1O | 7.1 | 5.148742 | COc1ccccc1O | -0.870139 |
GSMTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH | 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 | 0.0157 | 7.804101 | 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 | 0.832156 |
ETGRSIPLGVIHNSALQVSDVDKLVCRDKLSSTNQLRSVGLNLEGNGVATDVPSATKRWGFRSGVPPKVVNYEAGEWAENCYNLEIKKPDGSECLPAAPDGIRGFPRCRYVHKVSGTGPCAGDFAFHKEGAFFLYDRLASTVIYRGTTFAEGVVAFLILPQAKKDFFSSHPLREPVNATEDPSSGYYSTTIRYQATGFGTNETEYLFEVDNLTYVQLESRFTPQFLLQLNETIYTSGKRSNTTGKLIWKVNPEIDTTIGEWAFWETKKNLTRKIRSEELSFTVVSXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX | CC(C)COC[C@@H](CN(Cc1ccccc1)c2ccccc2)N3CCCC3 | 290 | 3.537602 | CC(C)COC[C@@H](CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | -1.903006 |
ERCGGWVKLNTAPVCFSAKGNRPGSFTPSHHGFLKSVKLRHLRGLVTCQSSTDAHDSYWGCKNRNGFHNYPLNVFVTDKHNKVMFPKTGATYYLDPYVIKNRFYGVQGYNAMSPELVLQHGCNSPSDYIGPDSQLRVWYGEDLYNTMESDNSGKVCADVFGYFV | O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1 | 88.495575 | 4.053079 | OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O | -1.572545 |
GSHMTDLAGPTITPNLQLVYVSNVERSTDFYRFIFKKEPVFVTPRYVAFPSSGDALFAIWSGGEEPVAEIPRFSEIGIMLPTGEDVDKLFNEWTKQKSHQIIVIKEPYTDVFGRTFLISDPDGHIIRVCPLD | COc1ccc(c2c1nc3c(cccc3n2)C(=O)O)C=O | 244 | 3.61261 | COc1ccc(C=O)c2nc3cccc(C(=O)O)c3nc12 | -1.85492 |
GPTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYVHETLTVYKASNLNLIGRPSTVHSWFPGYAWTIAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPTIP | c1ccc2c(c1)C(=O)N(C2=O)[C@H]3CCC(=O)NC3=O | 5.7 | 5.244125 | O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | -0.80899 |
GPTSLCCKQCQETEITTKNEIFSLSLCGPMAAYVNPHGYVHETLTVYKASNLNLIGRPSTVHSWFPGYAWTIAQCKICASHIGWKFTATKKDMSPQKFWGLTRSALLPTIP | c1ccc2c(c1)C(=O)N(C2=O)[C@@H]3CCC(=O)NC3=O | 50.299999 | 4.298432 | O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1 | -1.415254 |
GEFLGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIE | CS(=O)(=O)c1ccc(c2c1[C@@H](C(C2)(F)F)O)Oc3cc(cc(c3)F)C#N | 0.049 | 7.309804 | CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2 | 0.515273 |
GEFLGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIE | c1cc(oc1)CNc2ccc(cc2[N+](=O)[O-])C(F)(F)F | 1.5 | 5.823909 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccco1 | -0.437303 |
GEFLGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIE | c1cc(cc(c1)F)Nc2ccc3c(c2[N+](=O)[O-])non3 | 2.2 | 5.657578 | O=[N+]([O-])c1c(Nc2cccc(F)c2)ccc2nonc12 | -0.543935 |
GEFLGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIE | c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])NCc2ccsc2 | 0.59 | 6.229148 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1ccsc1 | -0.177513 |
GEFLGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIE | c1cc(c(c2c1non2)[N+](=O)[O-])Nc3cc(cc(c3)Cl)F | 0.081 | 7.091515 | O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12 | 0.375332 |
GEFLGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIE | c1cc(cc(c1)Br)[C@@H]2C[C@@H](n3c(nnn3)N2)c4cccc(c4)Br | 0.063 | 7.200659 | Brc1cccc([C@@H]2C[C@H](c3cccc(Br)c3)n3nnnc3N2)c1 | 0.445302 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | Cc1ccc2c(c1c3cc(cc4c3nc([nH]4)C5CC5)c6c(noc6C)C)cccn2 | 0.0025 | 8.60206 | Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12 | 1.343711 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | Cc1c-2n(nn1)CCN(c3c2ccc(c3)c4ccc(nc4)N)c5ccc(cc5)Cl | 0.021 | 7.677781 | Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2 | 0.751175 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | c1ccc2c(c1)-c3ccc(cc3NC2=O)NC(=O)c4ccccc4c5ccccc5C(=O)O | 213.699997 | 3.670196 | O=C(O)c1ccccc1-c1ccccc1C(=O)Nc1ccc2c(c1)[nH]c(=O)c1ccccc12 | -1.818003 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | Cc1cc(cc(c1OCCO)C)C2=Nc3cc(cc(c3C(=O)N2)OC)OC | 0.206 | 6.686133 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1 | 0.11545 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | Cc1nnc2n1-c3ccc(cc3[C@@H](CC2)Nc4ccc(cc4)Cl)c5cnn(c5)C | 0.0031 | 8.508638 | Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1[C@H](Nc1ccc(Cl)cc1)CC2 | 1.28382 |
LSEQLKHCNGILKELLSKKHAAYAWPFYKPVDASALGLHDYHDIIKHPMDLSTVKRKMENRDYRDAQEFAADVRLMFSNCYKYNPPDHDVVAMARKLQDVFEFRYAKMPD | Cc1cc(cc(c1OCCN2CCCC2)C)C3=Nc4cc(cc(c4C(=O)N3)OC)OC | 0.08 | 7.09691 | COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCN4CCCC4)c(C)c3)nc2c1 | 0.378791 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C[C@H](C)[C@@H]([C@@H](C)/C=C(/C)C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=CC=C)OC(=O)N)O)O)O | 0.000115 | 9.940516 | C=CC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C | 2.201767 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCCN4CCOCC4 | 1.26 | 5.89963 | O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1 | -0.38876 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | COC1C[C@H]2CC[C@@H](C1)N2c3c(c(nc4n3ncn4)Cl)c5c(cc(cc5F)F)F | 5.555555 | 5.255272 | COC1C[C@@H]2CC[C@H](C1)N2c1c(-c2c(F)cc(F)cc2F)c(Cl)nc2ncnn12 | -0.801844 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC | 2.222222 | 5.653213 | COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC | -0.546733 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | C/C(=Cc1ccc(c(c1)O)OC)/C(=O)c2cc3c(c(c2)OC)OCO3 | 0.076923 | 7.113944 | COc1ccc(C=C(C)C(=O)c2cc(OC)c3c(c2)OCO3)cc1O | 0.389711 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | C[C@H]1[C@H]2CCC/C=C[C@H]3C[C@@H](C[C@]4(O3)C[C@H](C[C@H](O4)CC(=O)[C@H]([C@H]([C@@H](C(=C)C[C@H]5C[C@](C[C@]6(O5)C[C@H](C[C@@H](O6)CC(=O)O[C@@H]7[C@H]([C@H]([C@@H]([C@](O2)(C[C@@H]1O)O)O)O[C@@H]([C@H]7O)CC(=C)C[C@@H](/C=C/C(=C)Cl)O)C)OC(=O)C)(C)O)C)OC(=O)C)C)OC)O | 0.0095 | 8.022276 | C=C(Cl)/C=C/[C@@H](O)CC(=C)C[C@H]1O[C@@H]2[C@H](C)[C@@H](OC(=O)C[C@H]3C[C@H](OC(C)=O)C[C@@]4(C[C@@](C)(O)C[C@H](CC(=C)[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)C[C@@H]5C[C@H](OC)C[C@@]6(C[C@@H](O)C[C@H](C=CCCC[C@H]7O[C@](O)(C[C@H](O)[C@H]7C)[C@H]2O)O6)O5)O4)O3)[C@@H]1O | 0.972024 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | COc1ccc(c(c1OC)OC)C2=CC=C(C(=O)C=C2)OC | 2.12766 | 5.672098 | COc1ccc(-c2ccc(OC)c(=O)cc2)c(OC)c1OC | -0.534626 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | CC(=O)N[C@H]1CCc2cc(c(c(c2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC | 1.8 | 5.744728 | COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 | -0.488065 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | C/C=C/[C@H](O)[C@](C(=O)OC)([C@H]1OC(=O)c2nc(oc2)/C=C/C=C/C=CC[C@H](OC(=O)c3nc(oc3)/C=C/C=C/C=CC1)[C@@](C(=O)OC)([C@@H](O)/C=C/C)C)C | 0.576 | 6.239577 | C/C=C/[C@H](O)[C@](C)(C(=O)OC)[C@@H]1CC=C/C=C/C=C/c2nc(co2)C(=O)O[C@H]([C@@](C)(C(=O)OC)[C@@H](O)/C=C/C)CC=C/C=C/C=C/c2nc(co2)C(=O)O1 | -0.170827 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | c1ccc2c(c1)nc(n2CC(=O)c3ccc(cc3)N)c4c(non4)NCCC#N | 1.8 | 5.744728 | N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1 | -0.488065 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O | 0.045 | 7.346787 | C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C[C@H]3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@H](O)CN)[C@@H]3OC | 0.538982 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | COc1ccc(c(c1)CN2Cc3cc(c(cc3NC2=O)OS(=O)(=O)N)OC)OC | 2.5 | 5.60206 | COc1ccc(OC)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3NC2=O)c1 | -0.579526 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C[C@@H](/C=C[C@H](C)[C@@H]([C@@H](C)/C=C(/C)C[C@H](C)[C@H]([C@H](C)[C@H]([C@@H](C)/C=CC=C)OC(=O)NCCCNC(=O)c2cccc(c2)N=[N+]=[N-])O)O)O | 0.010753 | 7.968483 | C=CC=C[C@H](C)[C@H](OC(=O)NCCCNC(=O)c1cccc(N=[N+]=[N-])c1)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)C=C[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C | 0.937538 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | CC(=O)OC1=C(Oc2cc3ccccc3cc2-n4c1ccc4)c5cccc6c5cccn6 | 0.014286 | 7.845098 | CC(=O)OC1=C(c2cccc3ncccc23)Oc2cc3ccccc3cc2-n2cccc21 | 0.858438 |
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGDVVPKDVNAAIATIKTKRSIQFVDWCPTGFKVGINYQPPTVVPGGDLAKVQRAVCMLSNTTAIAEAWARLDHKFDLMYAKRAFVHWYVGEGMEEGEFSEAREDMAALEKDYEEVGVDSVEGEGEEEGEEY | CC1(C=Cc2c(ccc(c2O1)C(=O)/C=C/c3ccc(c(c3)O)OC)OC)C | 31.690001 | 4.499078 | COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1O | -1.286625 |
GHELSAIIPRSSWLAQKPMDEPLPLQLPVKYVVILHTATESSEKRAINVRLIRDMQSFHIESRGWNDIAYNFLVGCDGNIYEGRGWKTVGAHTLGYNRISLGISFIGCFMKELPTADALNMCRNLLARGVEDGHISTDYRLICHCQCNSTESPGRRLYEEIQTWPHFYNIEEEEQ | C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C | 0.027 | 7.568636 | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@H](NC(C)=O)[C@H]2O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O | 0.681205 |
TEVLWPAVPNGTDAAFLAGPGSSWGNSTVASTAAVSSSFKCALTKTGFQFYYLPAVYILVFIIGFLGNSVAIWMFVFHMKPWSGISVYMFNLALADFLYVLTLPALIFYYFNKTDWIFGDAMCKLQRFIFHVNLYGSILFLTCISAHRYSGVVYPLKSLGRLKKKNAICISVLVWLIVVVAISPILFYSGTGVRKNKTITCYDTTSDEYLRSYFIYSMCTTVAMFCVPLVLILGCYGLIVRALIYKMKKYTCTVCGYIYNPEDGDPDNGVNPGTDFKDIPDDWVCPLCGVGKDQFEEVEEPLRRKSIYLVIIVLTVFAVSYIPFHVMKTMNLRARLDFQTPAMCAFNDRVYATYQVTRGLASLNSCVNPILYFLAGDTFRRRLSRATRKASRRSEANLQSKSEDMTLNILPEFKQNGDTSL | CC(C)(C)c1ccccc1Oc2c(cccn2)NC(=O)Nc3ccc(cc3)OC(F)(F)F | 0.161 | 6.793174 | CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1 | 0.184072 |
GCPDGWTQFLDLCYIYQSAKASWASAQSSCQALGGILAEPDTACENEVLIHMCKENGDAGSFGPWLGGQKVGGAWQWSSSGAAFDYLRWGPNEPNNSGGNEDCLHYNWLSWNDLRCHYQASYLCQRAAE | O=C(NC1C(O)C(OC2C(O)C(OC3C(OC4C(NC(=O)C)C(O)C(O)C(CO)O4)C(O)C(O)C(CO)O3)C(O)C(COC3C(OC4C(NC(=O)C)C(O)C(O)C(CO)O4)C(O)C(O)C(CO)O3)O2)C(CO)OC1OC1C(O)C(NC(=O)C)COC1CO)C | 0.432 | 6.364516 | CC(=O)NC1COC(CO)C(OC2OC(CO)C(OC3OC(COC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4NC(C)=O)C3O)C(O)C2NC(C)=O)C1O | -0.090731 |
NNTATLCLGHHAVPNGTIVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGRDCKLMDALLGDPHCDVFQDETWDLYVERSSASSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGESGACKRGPANGFFSRLNWLTKSGSVYPLLNVTMPNNDNFDKLYVWGVHHPSTNQEQTNLYVQASGRVTVSTRRSQQTIIPNIGSRPLVRGQSGRISIYWTIVKPGDILMINSNGNLVAPRGYFKMRTGKSSIMRSNAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQSTLKLATGMRNVPEKQTRGLFGAIAGFIENGWEGMIDGWYGFRHKNSEGTGQAADLKSTQAAIDQINGKLNRVIEKTNEKFHQIEKEFLEVEGRIQDLEKYVEDTKIDLWSYNAELLVALENQHTIDLTDSEMNKLFEKTRRQLRENAEDMGNGCFKIYHKCDNACIESIRNGTYDHDIYRDEALNNRFQIK | O=C(NC1C(O)C(OC2C(O)C(O)C(O)C(COC3(C(=O)[O-])OC(C(O)C(O)CO)C(NC(=O)C)C(O)C3)O2)C(CO)OC1O)C | 14.19 | 4.848018 | CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3(C(=O)[O-])CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O | -1.062927 |
STQTAEDKEEPLHSIISSTESVQGSTSKHEFQAETKKLLDIVARSLYSEKEVFIRELISNASDALEKLRHKLVSDGQALPEMEIHLQTNAEKGTITIQDTGIGMTQEELVSNLGTIARSGSKAFLDALQNQAEASSKIIGQFGVGFYSAFMVADRVEVYSRSAAPGSLGYQWLSDGSGVFEIAEASGVRTGTKIIIHLKSDCKEFSSEARVRDVVTKYSNFVSFPLYLNGRRMNTLQAIWMMDPKDVREWQHEEFYRYVAQAHDKPRYTLHYKTDAPLNIRSIFYVPDMKPSMFDVSRELGSSVALYSRKVLIQTKATDILPKWLRFIRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRLIKFFIDQSKKDAEKYAKFFEDYGLFMREGIVTATEQEVKEDIAKLLRYESSALPSGQLTSLSEYASRMRAGTRNIYYLCAPNRHLAEHSPYYEAMKKKDTEVLFCFEQFDELTLLHLREFDKKKLISVETDIVVDHYKE | c1c(c(cc2c1OCO2)Br)Cn3c4c(cn3)c(nc(n4)N)Cl | 0.079 | 7.102373 | Nc1nc(Cl)c2cnn(Cc3cc4c(cc3Br)OCO4)c2n1 | 0.382293 |
MGGSHHHHHHGMASMTGGQQMGRDLYDDDDKDRWGSELEMRVDSENMNEPVTLPTGRAVGYPFDPPPDLVKLPPVSPMRFPDGHIGWLVTSHAAARTVMIDPRFSNRPEHKHPVFSVIPRPGGATKAPAPGWFTNMDAPEHTRYRRMLISQFTVRRIKELEPRIVRITEDHLDAMAKAGPPVDLVQAFALPVPSLVICELLGVSYADHAFFQEQTTIMVSVDKTQDEVTTALGKLTRYIAELVATKRLSPKDDLLGSLITDTDLTDEELTNIALILLVAGHETTANMLGLGTFALLQHPEQIANLDSPDAVEELLRYLSIVHLGTPNRAALEDVELEGQMIRKGDTVAIGLPAVNRDPKVFDEPDILQLDRVDARKHAAFGGGIHQCLGQQLARVEMRIGFTRLFARFPSLRLAVPAEEIKLREKSAAYGVWALPVAWDALGIRSLAVLADERRFSA | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O | 29.299999 | 4.533133 | CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | -1.264793 |
AASSAQCDFGGPFQAYKSVNGPGNGGYYLRKTTKPGTPECAYVLVPQNTLSEGQSTSFTYGKLQNGQMIQLTATVTVNGDKIEVTGAGQDLSGTTTVLFSDYRSCDVMRGPDGNYELWVHSSAINLQSYGCCDTKFAQVAGGRPIHHTWQTYCPPLP | c1cc2c(cc1O)c(c[nH]2)CCN | 0.002 | 8.69897 | NCCc1c[nH]c2ccc(O)cc12 | 1.405838 |
MADIGSVLQKEGIEISEGTGYDLSKEPGAATVKALEQGTIVISYKTTSENAIQSLLSVGNGTKGNQDRHFHLYITNAGGVGMELRNTDGEFKYTLDCPAAVRGSYKGERVSNTVALKADKENKQYKLFANGELIATLDQEAFKFISDITGVDNVMLGGTMRQGTVAYPFGGSIERMQVYRDVLSDDELIAVTGK | O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(OC3C(O)C(O)C(O)OC3CO)OC(CO)C2O)(C(=O)[O-])CC1O)C | 1,700 | 2.769551 | CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO | -2.395388 |
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS | CN1c2ccc(cc2N(C(=O)/C(=CNCCOC)/C1=O)c3ccccc3)C(F)(F)F | 0.89 | 6.05061 | COCCNC=C1C(=O)N(C)c2ccc(C(F)(F)F)cc2N(c2ccccc2)C1=O | -0.29197 |
PIVQNLQGQMVHQAISPRTLNAWVKVVEEKAFSPEVIPMFSALSEGATPQDLNTMLNTVGGHQAAMQMLKETINEEAAEWDRLHPVHAGPIAPGQMREPRGSDIAGTTSTLQEQIGWMTHNPPIPVGEIYKRWIILGLNKIVRMYS | Cc1c(c2ccccc2[nH]1)CC(=O)N[C@@H](Cc3ccccc3)C(=O)N(C)c4ccccc4 | 3.42 | 5.465974 | Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1 | -0.666768 |
SMNTKKNGRLTNQLQYLQKVVLKDLWKHSFSWPFQRPVDAVKLQLPDYYTIIKNPMDLNTIKKRLENKYYAKASECIEDFNTMFSNCYLYNKPGDDIVLMAQALEKLFMQKLSQMPQEE | Cc1c(sc-2c1C(=N[C@H](c3[n+]2c(n[nH]3)C)CC(=O)OC(C)(C)C)c4ccc(cc4)Cl)C | 0.1901 | 6.721018 | Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1[nH]nc(C)[n+]1-2 | 0.137814 |
SMNTKKNGRLTNQLQYLQKVVLKDLWKHSFSWPFQRPVDAVKLQLPDYYTIIKNPMDLNTIKKRLENKYYAKASECIEDFNTMFSNCYLYNKPGDDIVLMAQALEKLFMQKLSQMPQEE | CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO | 37 | 4.431798 | CCc1cnn2c(NCc3ccc[n+](O)c3)cc(N3CCCC[C@H]3CCO)nc12 | -1.329756 |
MGSSHHHHHHSSGLVPRGSHMSDVESLENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS | c1cc(c(cc1Br)C(=O)O)N[C@@H]2CCCNC2 | 8.55 | 5.068034 | O=C(O)c1cc(Br)ccc1N[C@@H]1CCCNC1 | -0.921879 |
MGSSHHHHHHSSGLVPRGSHMSDVESLENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS | c1cc(c(cc1Br)C(=O)[O-])N[C@H]2CCCNC2 | 2.63 | 5.580044 | O=C([O-])c1cc(Br)ccc1N[C@H]1CCCNC1 | -0.59364 |
MGSSHHHHHHSSGLVPRGSHMSDVESLENTSENRAQVAARQHNRKIVEQYMHTRGEARLKRHLLFTEDGVGGLWTTDSGQPIAIRGREKLGEHAVWSLQCFPDWVWTDIQIFETQDPNWFWVECRGEGAIVFPGYPRGQYRNHFLHSFRFENGLIKEQREFMNPCEQFRSLGIEVPEVRRDGLPS | c1ccc(c(c1)C(=O)O)NC2CCCCC2 | 4 | 5.39794 | O=C(O)c1ccccc1NC1CCCCC1 | -0.710383 |
MAELLLGVNIDHIATLRNARGTAYPDPVQAAFIAEQAGADGITVHLREDRRHITDRDVRILRQTLDTRMNLEMAVTEEMLAIAVETKPHFCCLVPEKRQEVTTEGGLDVAGQRDKMRDACKRLADAGIQVSLFIDADEEQIKAAAEVGAPFIEIHTGCYADAKTDAEQAQELARIAKAATFAASLGLKVNAGHGLTYHNVKAIAAIPEMHELNIGHAIIGRAVMTGLKDAVAEMKRLMLEARG | CC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O | 54 | 4.267606 | CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O | -1.435016 |
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4ccccc4)c5ccccc5 | 0.046 | 7.337242 | Cc1nnc2n1-c1ccccc1C(c1ccccc1)=N[C@H]2NC(=O)OCc1ccccc1 | 0.532863 |
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3ccc(cc3)CN4CCCCC4)Nc5ccccc5 | 0.01 | 8 | CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C | 0.957743 |
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5 | 0.5 | 6.30103 | COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12 | -0.131431 |
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | CCNC(=O)C[C@H]1c2nnc(n2-c3ccc(cc3C(=N1)c4ccc(cc4)Cl)OC)C | 0.0325 | 7.488117 | CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | 0.629585 |
GSSHHHHHHSSGLVPRGSHMSNPKKPGRVTNQLQYLHKVVMKALWKHQFAWPFRQPVDAVKLGLPDYHKIIKQPMDMGTIKRRLENNYYWAASECMQDFNTMFTNCYIYNKPTDDIVLMAQTLEKIFLQKVASMPQEEQELVVTIPNSHKKGA | Cc1ccc(cc1S(=O)(=O)NC2CCCC2)c3c(noc3C)C | 0.5 | 6.30103 | Cc1ccc(-c2c(C)noc2C)cc1S(=O)(=O)NC1CCCC1 | -0.131431 |
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.