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 |
|---|---|---|---|---|---|
MDSKQQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY | COc1ccc(cc1)Cn2c(c(nn2)O)C(=O)Nc3cccc(c3)C(F)(F)F | 0.44 | 6.356547 | COc1ccc(Cn2nnc(O)c2C(=O)Nc2cccc(C(F)(F)F)c2)cc1 | -0.09584 |
MDSKQQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY | c1cc(c2c(c1)ONC2=O)Nc3cc(cc(c3)C(F)(F)F)C(F)(F)F | 0.26 | 6.585027 | O=c1[nH]oc2cccc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c12 | 0.050633 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | COc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O | 0.041 | 7.387216 | COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1 | 0.5649 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)C(F)(F)F | 0.12 | 6.920819 | O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(C(F)(F)F)cc1 | 0.265902 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3ccccc3s2 | 5.4 | 5.267606 | CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1 | -0.793937 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)Cl | 0.05 | 7.30103 | O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)cc1 | 0.509648 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | c1cc(ccc1CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O)F | 0.072 | 7.142667 | O=C(O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(F)cc1 | 0.408125 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | CCOc1ccc(cc1)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O | 0.088 | 7.055517 | CCOc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1 | 0.352255 |
GSSHHHHHHSSGLVPRGSHMLSVGATTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDAPQLLTLPDVFPNGLANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPLDMFGEWNRAYGPAGFLQYQFVIPTEAVDEFKKIIGVIQASGHYSFLNVFKLFGPRNQAPLSFPIPGWNICVDFPIKDGLGKFVSELDRRVLEFGGRLYTAKDSRTTAETFHAMYPRVDEWISVRRKVDPLRVFASDMARRLELL | COc1ccc(cc1F)CNc2c(nc3ccc(cc3n2)C(F)(F)F)C(=O)O | 0.08 | 7.09691 | COc1ccc(CNc2nc3cc(C(F)(F)F)ccc3nc2C(=O)O)cc1F | 0.378791 |
MAVTKSSSLLIVGAGTWGTSTALHLARRGYTNVTVLDPYPVPSAISAGNDVNKVISSGQYSNNKDEIEVNEILAEEAFNGWKNDPLFKPYYHDTGLLMSACSQEGLDRLGVRVRPGEDPNLVELTRPEQFRKLAPEGVLQGDFPGWKGYFARSGAGWAHARNALVAAAREAQRMGVKFVTGTPQGRVVTLIFENNDVKGAVTADGKIWRAERTFLCAGASAGQFLDFKNQLRPTAWTLVHIALKPEERALYKNIPVIFNIERGFFFEPDEERGEIKICDEHPGYTNMVQSADGTMMSIPFEKTQIPKEAETRVRALLKETMPQLADRPFSFARICWCADTANREFLIDRHPQYHSLVLGCGASGRGFKYLPSIGNLIVDAMEGKVPQKIHELIKWNPDIAANRNWRDTLGRFGGPNRVMDFHDVKEWTNVQYRDISKL | C1[C@H]([C@H]([C@@H]([C@](O1)(CSCC(=O)O)O)O)O)O | 5 | 5.30103 | O=C(O)CSC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O | -0.77251 |
SKVLILFGSSTGNTESIAQKLEELVAAGGHEVTLLNAAEASADNLADGYDAVLMGCSAWGMEDLELQDDFAPLFDEMENMGLKGKKLAAFASGDMEYEHYCGAVPAIEEKARGLGAEVICEGLKIEGDASSDPDAVSAFAEDVLKKL | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0.0001 | 10 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | 2.239901 |
MGSDKIHHHHHHENLYFQGMSSKQHCVKLNDGHLIPALGFGTYKPKEVPKSKSLEAACLALDVGYRHVDTAYAYQVEEEIGQAIQSAIAAGVVKREDLFVTTKLWCTCFRPELVKPALEKSLKKLQLDYVDLYIMHYPVPMKSGDNDFPVNEQGKSLLDTVDFCDTWERLEECKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHLYLNQRKLLDYCESKDIVLVAYGALGTQRYKEWVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLIQRGIVPLAQSFKENEMRENLQVFGFQLSPEDMKTLDGLNKNFRYLPAEFLVDHPEYPFVEEY | c1nc(c2c(n1)n(cn2)[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)n6cnc7c6ncnc7N)O)O)N | 0.087 | 7.060481 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(O)O[C@@H]3[C@@H](CO[P@@](=O)(O)O[C@H]2[C@H]1O)O[C@@H](n1cnc2c(N)ncnc21)[C@@H]3O | 0.355437 |
SRLPPATRDRLADEITFHPATAEARLLREALGRFATGVTVVTTAGPQGPLGMTVNSFSSVSLEPPLVLWCPARTSARHAAFAEAGAWSVHVLGSEQLETCLRFTRGGRQFEGLDTVLTPEGVPVIPGVAARFDCAAHAAHEAGDHSVLIGRVLRVTVAGPGDHPLVFAAGRFGQFEPDAGLEHHHHHH | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 3.7 | 5.431798 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C | -0.688677 |
GFQKIPVALLTTTGRKTGQPRVNPLYFLRDGGRVIVAASKGGAEKNPMWYLNLKANPKVQVQIKKEVLDLTARDATDEERAEYWPQLVTMYPSYQDYQSWTDRTIPIVVCEP | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O | 1 | 6 | C[C@H](O[P@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | -0.324415 |
MPGSLIDTRQQPLSVGIVGGGIIGVILAAGLVRRGIDVKVFEQARGFREIGAGMAFTANAVRCMEMLDPAIVWALRSSGAVPISIGDHQAEARDYLRWVDGYHESSKRLYQLDAGIRGFEACRRDQFLEALVKVLPEGIVECQKRLQKIHEKNETEKVTLEFADGTFAHVDCVIGADGIRSRVRQHLFGEDSPYSHPHYSHKFAFRGLITMENAISALGEDKARTLNMHVGPNAHLIHYPVANETMVNIAAFVSDPEEWPDKLSLVGPATREEAMGYFANWNPGLRAVLGFMPENIDRWAMFDTYDYPAPFFSRGKICLVGDAAHAAVPHHGAGACIGIEDALCATVLLAEVFVSTRGKSSIVRNRAIAAAFGSFNAVRRVRAQWFVDSSRRVCDLYQQPEWADPQKRIKAENCFEEIKDRSHKIWHFDYNSMLQEAIEKYRHNMGS | Cc1cc(c(c(c1C=O)O)C)O | 21 | 4.677781 | Cc1cc(O)c(C)c(O)c1C=O | -1.172062 |
HHHHHHSSGLVPRGSHMSARLSHVTVPVLDQDSAKEFYTEKLGFEVRNDMTMGGLRWLTVGPKDQPDVEMVLRRVGAPEYDEETAEQLRDLVAKGVIGVGVLHVDDTRATYERYRAAGVIFIQEPVKRPYGTEAVFRDDSGNWFSLTDARG | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O | 59.5 | 4.225483 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | -1.46202 |
MGSSHHHHHHSSGLVPRGSHMHVVVVGGGVIGLSVAWQALERGLRVTVVDPEPASKASHVSAGMLPAANEMLYSQEDLLRLCLASRERYPSFVKELEAVSGTSAGYRRDGVLDAAFDDESLAALDGLRNFLAPLGVAVAPLNARRCREHEPMLAESVRGGLLGPDDGAVNPRELTAALLAAIDVRGGTLIRRRATEFLADERTPGVLLENGCAVHGDRVVLSAGCWTHRLAGLPAGAVPEIAPAKGQILRLRSAAPFLRRATRAVTRGSGVYLVPRTDGELVVGATYEERDYDTTVTAGGVAELLGKVLAVLPGAAELELAETAAGLRPGSPDGLPVLGWTAVPNLLVATGHSRIGVQLAPITADVMGEMLVTGRTPEVAKAFAVDRFAATAAAG | CCCCCC[C@H](CC(=O)O)SCC(=O)O | 6 | 5.221849 | CCCCCC[C@H](CC(=O)O)SCC(=O)O | -0.823271 |
MGSSHHHHHHSQDPNSSSMTLGHMVQKAKESSGDVTPKKYNIFLASKPVDGDRKWLDVTNKYTNDVAAKVPQATHKDIDDAIDAAVAAAPAMAAMGAYERKAVLEKVVAELKNRFEEIAQTLTMESGKPIKDARGEVTRTIDTFQVAAEESVRIYGEHIPLDISARNKGLQGIVKKFPIGPVSMVSPWNFPLNLVAHKVAPAIAVGCPFVLKPASRTPLSALILGEILHKIEELPLGAFSILPVSREDADMFTVDERFKLLTFTGSGPIGWDMKARAGKKKVVMELGGNAPCIVDDYVPDLDYTIQRLINGGFYQGGQSCIHMQRLYVHERLYDEVKEGFVAAVKKLKMGNPFEEDTYLGPMISESAAKGIEDWVKEAVAKGGKLLTGGNRKGAFIEPTVIEDVPIEANARKEEIFGPVVLLYKYSDFKEAVKECNNTHYGLQSGIFTKDLNKAFYAFEHMEVGGVILNDSPALRVDSQPYGGLKDSGIQREGVKYAMDDMLETKVLVMRNVGTL | 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)OP(=O)(O)O)O)O)O)C(=O)N | 31 | 4.508638 | 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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -1.280496 |
MGSSHHHHHHSQDPNSSSMTLGHMVQKAKESSGDVTPKKYNIFLASKPVDGDRKWLDVTNKYTNDVAAKVPQATHKDIDDAIDAAVAAAPAMAAMGAYERKAVLEKVVAELKNRFEEIAQTLTMESGKPIKDARGEVTRTIDTFQVAAEESVRIYGEHIPLDISARNKGLQGIVKKFPIGPVSMVSPWNFPLNLVAHKVAPAIAVGCPFVLKPASRTPLSALILGEILHKIEELPLGAFSILPVSREDADMFTVDERFKLLTFTGSGPIGWDMKARAGKKKVVMELGGNAPCIVDDYVPDLDYTIQRLINGGFYQGGQSCIHMQRLYVHERLYDEVKEGFVAAVKKLKMGNPFEEDTYLGPMISESAAKGIEDWVKEAVAKGGKLLTGGNRKGAFIEPTVIEDVPIEANARKEEIFGPVVLLYKYSDFKEAVKECNNTHYGLQSGIFTKDLNKAFYAFEHMEVGGVILNDSPALRVDSQPYGGLKDSGIQREGVKYAMDDMLETKVLVMRNVGTL | C(CC(=O)O)C(=O)O | 4,900 | 2.309804 | O=C(O)CCC(=O)O | -2.690122 |
HTLVWGVWVNGVDQGDGRNIYIRSPPNNNPVKNLTSPDMTCNVDNRVVPKSVPVNAGDTLTFEWYHNTRDDDIIASSHHGPIAVYIAPAASNGQGNVWVKLFEDAYNVTNSTWAVDRLITAHGQHSVVVPHVAPGDYLFRAEIIALHEADSLYSQNPIRGAQFYISCAQITINSSDDSTPLPAGVPFPGAYTDSTPGIQFNIYTTPATSYVAPPPSVWSGALGGSIAQVGDASLE | 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 | 3.7 | 5.431798 | 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 | -0.688677 |
MATNNNQIGENKEQTIFDHKGNVIKTEDREIQIISKFEEPLIVVLGNVLSDEECDELIELSKSKLARSKVGSSRDVNDIRTSSGAFLDDNELTAKIEKRISSIMNVPASHGEGLHILNYEVDQQYKAHYDYFAEHSRSAANNRISTLVMYLNDVEEGGETFFPKLNLSVHPRKGMAVYFEYFYQDQSLNELTLHGGAPVTKGEKWIATQWVRRGTYK | C(CC(=O)O)C(=O)C(=O)O | 1.1 | 5.958607 | O=C(O)CCC(=O)C(=O)O | -0.350951 |
MGSSHHHHHHSSGLVPRGSHMVERLGVAVVGGGFMGGVHAEVLTADPRVDLRWVVDRDERVGTDLATRFGARVTTTLDEALADDTVRFVVVATPAATHEPIAAQVIAAGRNVLVEKPLVLSTGHARQLAAAAHERGVVLAHGGNFVYAPKFVRAHELAADREALGTVHSVRVAFRTSGPDTDWFRSKATAGGGALTDLGWHAVELCRWMLGKPAIRAVTACTRQLSAAGDVEDQGVVLIEFADGAIGQCDVSWACPGGEQLTVEVIGTEGLVTADLWQGMGVEAYTNTKFGAVWEPNQGWLRPEWEWIRNSGYVHQDRQVVDAVLDGRPMTHTPDDAVAVVETLEAAYRSAADGRKVEMNA | 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 | 7.1 | 5.148742 | 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 | -0.870139 |
MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTG | CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CCN(C)C)C)C)C | 81 | 4.091515 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C | -1.547904 |
MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTG | C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCCC2)O)N(C)C | 218 | 3.661544 | C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](OC2CCCCCCCCCCCC2)O1 | -1.82355 |
MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTG | C[C@@H]1C[C@@H]([C@H]([C@@H](O1)OC2CCCCCCCCCCC2)O)N(C)C | 309 | 3.510041 | C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](OC2CCCCCCCCCCC2)O1 | -1.920675 |
MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTG | CC[C@@H]1[C@@H](C=CC(=O)[C@@H](C[C@@H]([C@@H]([C@@H](C(=O)[C@H](C(=O)O1)C)C)O[C@@H]2[C@@H]([C@@H](C[C@@H](O2)C)N(C)C)O)C)C)C | 171.899994 | 3.764724 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)C=C[C@H]1C | -1.757403 |
MGSSHHHHHHSSGLVPRGSHMRRTQQGTTASPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLEARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWRRGREAGRRTG | CC[C@@H]1[C@@H](/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CN(C)C)C)C)C | 118 | 3.928118 | CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CN(C)C)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C | -1.652655 |
MGSSHHHHHHSSGLVPRGSHMANAITFFKLNTGAKFPSVGLGTWQASPGLVGDAVAAAVKIGYRHIDCAQIYGNEKEIGAVLKKLFEDRVVKREDLFITSKLWCTDHDPQDVPEALNRTLKDLQLEYVDLYLIHWPARIKKGSVGIKPENLLPVDIPSTWKAMEALYDSGKARAIGVSNFSTKKLADLLELARVPPAVNQVECHPSWRQTKLQEFCKSKGVHLSAYSPLGSPGTTWLKSDVLKNPILNMVAEKLGKSPAQVALRWGLQMGHSVLPKSTNEGRIKENFNVFDWSIPDYMFAKFAEIEQARLVTGSFLVHETLSPYKSIEELWDGEI | 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)OP(=O)(O)O)O)O)O)C(=O)N | 0.163 | 6.787812 | 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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | 0.180635 |
GARQVFDDKLLAVISGNSIGVLATIKHDGRPQLSNVQYHFDPRKLLIQVSIAEPRAKTRNLRRDPRASILVDADDGWSYAVAEGTAQLTPPAAAPDDDTVEALIALYRNIAGEHSDWDDYRQAMVTDRRVLLTLPISHVYGLPPGMR | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O | 170 | 3.769551 | C[C@H](O[P@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | -1.754309 |
MTTYSNKGPKPERGRFLHFHSVTFWVGNAKQAASFYCNKMGFEPLAYKGLETGSREVVSHVIKQGKIVFVLCSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCEHIVQKARERGAKIVREPWVEEDKFGKVKFAVLQTYGDTTHTLVEKINYTGRFLPGFEAPTYKDTLLPKLPSCNLEIIDHIVGNQPDQEMESASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGRKKSQIQEYVDYNGGAGVQHIALRTEDIITTIRHLRERGMEFLAVPSSYYRLLRENLKTSKIQVKENMDVLEELKILVDYDEKGYLLQIFTKPMQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQALRGNLTDLETNGVRSGM | Cc1c(ccc(c1c2ccc(cc2)OC)S(=O)(=O)C)C(=O)c3cnn(c3O)C(C)(C)C | 0.02 | 7.69897 | COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1 | 0.764759 |
MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O | 0.0098 | 8.008774 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | 0.963368 |
SGHGMEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFTRPNSSKTTLLDEFQSLGAIIVKGELDEHEKLVELMKKVDVVISALAFPQILDQFKILEAIKVAGNIKRFLPSDFGVEEDRINALPPFEALIERKRMIRRAIEEANIPYTYVSANCFASYFINYLLRPYDPKDEITVYGTGEAKFAMNYEQDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKIHVPEEEIVALTKELPEPENIPIAILHCLFIDGATMSYDFKENDVEASTLYPELKFTTIDELLDIFVHDPPPPASAAF | CCOC(=O)[C@H]1C[C@@H]1c2ccc(c(c2)OC)O | 800 | 3.09691 | CCOC(=O)[C@H]1C[C@@H]1c1ccc(O)c(OC)c1 | -2.185525 |
MGSSHHHHHHSSGLVPRGSHMMKILVIGACGQIGTELTVALREIYGNENVVASDIREPNEESGPFEKLDVMDKERLEEIVEKHKITQVYHLAAILSATGEKNPLFAWDLNMNSLLNVLELAREGKIDKIFWPSSIAVFGPTTPKENTPQHTVMDPSTVYGISKLAGERWCEYYHEKYGVDVRSIRYPGLISWKTPPGGGTTDYAVDIFHKALEDGKYTCFLSEDTALPMMYMDDAIRATIELMEAPAENIKIRSSYNLAGMSFTPEEIAEEIKKHIPDFEISYEPDFRQAIADSWPASIDDSVARKDWGWKPEYDLDKMTEDMLKNL | 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 | 37.5 | 4.425969 | 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 | -1.333493 |
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O | 104.199997 | 3.982132 | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O | -1.618027 |
MATLKRDKGLDNTLKVLKQGYLYTTNQRNRLNTSVFQTKALGGKPFVVVTGKEGAEMFYNNDVVQREGMLPKRIVNTLFGKGAIHTVDGKKHVDRKALFMSLMTEGNLNYVRELTRTLWHANTQRMESMDEVNIYRESIVLLTKVGTRWAGVQAPPEDIERIATDMDIMIDSFRALGGAFKGYKASKEARRRVEDWLEEQIIETRKGNIHPPEGTALYEFAHWEDYLGNPMDSRTCAIDLMNTFRPLIAINRFVSFGLHAMNENPITREKIKSEPDYAYKFAQEVRRYYPFVPFLPGKAKVDIDFQGVTIPAGVGLALDVYGTTHDESLWDDPNEFRPERFETWDGSPFDLIPQGGGDYWTNHRCAGEWITVIIMEETMKYFAEKITYDVPEQDLEVDLNSIPGYVKSGFVIKNVREVVDRT | CCCCCCCCCCCCCCCCCCCC(=O)O | 0.29 | 6.537602 | CCCCCCCCCCCCCCCCCCCC(=O)O | 0.02023 |
MVPKLFTSQICLLLLLGLLAVEGSLHMKPPQFTWAQWFETQHINMTSQQCTNAMQVINNYQRRCKNQNTFLLTTFANVVNVCGNPNMTCPSNKTRKNCHHSGSQVPLIHCNLTTPSPQNISNCRYAQTPANMFYIVACDNRDQRRDPPQYPVVPVHLDRII | c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO)CN5C=CC(=NC5=O)N | 57.799999 | 4.238072 | Nc1ccn(Cc2cn([C@@H]3[C@@H](CO)O[C@@H](n4cnc5c(N)ncnc54)[C@@H]3O)nn2)c(=O)n1 | -1.45395 |
MGSSHHHHHHSSGLVPRGSHMAELKLGYKASAEQFAPRELVELAVAAEAHGMDSATVSDHFQPWRHQGGHAPFSLSWMTAVGERTNRLLLGTSVLTPTFRYNPAVIAQAFATMGCLYPNRVFLGVGTGEALNEIATGYEGAWPEFKERFARLRESVGLMRQLWSGDRVDFDGDYYRLKGASIYDVPDGGVPVYIAAGGPAVAKYAGRAGDGFICTSGKGEELYTEKLMPAVREGAAAADRSVDGIDKMIEIKISYDPDPELAMNNTRFWAPLSLTAEQKHSIDDPIEMEKAADALPIEQIAKRWIVASDPDEAVEKVGQYVTWGLNHLVFHAPGHDQRRFLELFQSDLAPRLRRLG | C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)O[P@](=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O)O | 4.5 | 5.346787 | C[C@H](O[P@](=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2nc(=O)[nH]c(=O)c-2cc2ccc(O)cc21)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O | -0.743176 |
MGSSHHHHHHSSGLVPRGSHMAELKLGYKASAEQFAPRELVELAVAAEAHGMDSATVSDHFQPWRHQGGHAPFSLSWMTAVGERTNRLLLGTSVLTPTFRYNPAVIAQAFATMGCLYPNRVFLGVGTGEALNEIATGYEGAWPEFKERFARLRESVGLMRQLWSGDRVDFDGDYYRLKGASIYDVPDGGVPVYIAAGGPAVAKYAGRAGDGFICTSGKGEELYTEKLMPAVREGAAAADRSVDGIDKMIEIKISYDPDPELAMNNTRFWAPLSLTAEQKHSIDDPIEMEKAADALPIEQIAKRWIVASDPDEAVEKVGQYVTWGLNHLVFHAPGHDQRRFLELFQSDLAPRLRRLG | C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O | 43 | 4.366531 | O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] | -1.371597 |
GFGELKEEWRGEVVHLSWSPRAFLLKNFLSDEECDYIVEKARPKMVKSSVVDNESGKSVDSEIRTSTGTWFAKGEDSVISKIEKRVAQVTMIPLENHEGLQVLHYHDGQKYEPHYDYFHDPVNAGPEHGGQRVVTMLMYLTTVEEGGETVLPNAEQKVTGDGWSECAKRGLAVKPIKGDALMFYSLKPDGSNDPASLHGSCPTLKGDKWSATKWIHVAPIGGRH | c1cnc(cc1C(=O)O)C(=O)O | 70 | 4.154902 | O=C(O)c1ccnc(C(=O)O)c1 | -1.507268 |
MFRNHASRITAAAAPWVLRTACRQKSDAKTPVWGHTQLNRLSFLETVPVVPLRVSDESSEDRPTWSLPDIENVAITHKKPNGLVDTLAYRSVRTCRWLFDTFSLYRFGSITESKVISRCLFLETVAGVPGMVGGMLRHLSSLRYMTRDKGWINTLLVEAENERMHLMTFIELRQPGLPLRVSIIITQAIMYLFLLVAYVISPRFVHRFVGYLEEEAVITYTGVMRAIDEGRLRPTKNDVPEVARVYWNLSKNATFRDLINVIRADEAEHRVVNHTFADMHEKRLQNSVNPFVVLKKNPEEMYSNQPSGKTRTDFGSEGAKTASNVNKHV | Cc1c(c(c(c(c1Cl)O)C/C=C(C)/CCC=C(C)C)O)C=O | 0.0002 | 9.69897 | CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O | 2.046916 |
MTTNVALVGLARDLAARAETGKPIRIGLIGAGEMGTDIVTQVARMQGIEVGALSARRLPNTFKAIRTAYGDEENAREATTESAMTRAIEAGKIAVTDDNDLILSNPLIDVIIDATGIPEVGAETGIAAIRNGKHLVMMNVEADVTIGPYLKAQADKQGVIYSLGAGDEPSSCMELIEFVSALGYEVVSAGKGKNNPLNFDATPDDYRQEADRRNMNVRLLVEFIDGSKTMVEMAAIANATGLVPDIAGMHGPRASIDQLSHTLIPQAEGGVLSKSGVVDYSIGKGVSPGVFVVAKMDHPRLNERLEDLKIGKGPYFTFHRPYHLTSLEVPLTVARVVLHGKTDMVPLPKPVAEVCAVAKKDMQPGEHLDAIGQYCYRSWIMTVPEARAAKAIPCGLLQNGTVIAPIKKGELITYANAAPQPGSRIAELRALQDAMLGLEHHHHHH | C(CN(C=O)O)CP(=O)(O)O | 2.39 | 5.621602 | O=CN(O)CCCP(=O)(O)O | -0.566998 |
MPDTSFSNPGLFTPLQLGSLSLPNRVIMAPLTRSRTPDSVPGRLQQIYYGQRASAGLIISEATNISPTARGYVYTPGIWTDAQEAGWKGVVEAVHAKGGRIALQLWHVGRVSHELVQPDGQQPVAPSALKAEGAECFVEFEDGTAGLHPTSTPRALETDEIPGIVEDYRQAAQRAKRAGFDMVEVHAANACLPNQFLATGTNRRTDQYGGSIENRARFPLEVVDAVAEVFGPERVGIRLTPFLELFGLTDDEPEAMAFYLAGELDRRGLAYLHFNEPDWIGGDITYPEGFREQMRQRFKGGLIYCGNYDAGRAQARLDDNTADAVAFGRPFIANPDLPERFRLGAALNEPDPSTFYGGAEVGYTDYPFLDNGHDRLG | 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)N5CC=CC(C5)C(=O)N)O)O)O)O)N | 630 | 3.20066 | NC(=O)C1C=CCN([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 | -2.119013 |
MTQMLTRPDVDLVNGMFYADGGAREAYRWMRANEPVFRDRNGLAAATTYQAVLDAERNPELFSSTGGIRPDQPGMPYMIDMDDPQHLLRRKLVNAGFTRKRVMDKVDSIGRLCDTLIDAVCERGECDFVRDIAAPLPMAVIGDMLGVLPTERDMLLKWSDDLVCGLSSHVDEAAIQKLMDTFAAYTEFTKDVITKRRAEPTDDLFSVLVNSEVEGQRMSDDEIVFETLLILIGGDETTRHTLSGGTEQLLRHRDQWDALVADVDLLPGAIEEMLRWTSPVKNMCRTLTADTVFHGTELRAGEKIMLMFESANFDESVFGDPDNFRIDRNPNSHVAFGFGTHFCLGNQLARLELRLMTERVLRRLPDLRLADDAPVPLRPANFVSGPESMPVVFTPSAPVLAHHHHHH | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0.52 | 6.283997 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | -0.142351 |
MHAGEAVQQLKKAFETVASFDFRDALSKASTPVTVVATNGPFGLAGLTCSAVCSVCDRPPTVLLCINRKSYAAGIIKSNGVLSVNWLAAGQAVISQTFAGVGSVPMEERFADKGWQTIATGAPYRMDAAVSFDCTIANIVDVGSHSVIFAEVVARNHAEECTPLIYHRRQYATTRSLAEHHHHHH | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)O | 1.8 | 5.744728 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C | -0.488065 |
MGSSHHHHHHSSGLVPRGSHMAAPIRFFELNTGAKLPCVGLGTYAMVATAIEQAIKIGYRHIDCASIYGNEKEIGGVLKKLIGDGFVKREELFITSKLWSNDHLPEDVPKALEKTLQDLQIDYVDLYLIHWPASLKKESLMPTPEMLTKPDITSTWKAMEALYDSGKARAIGVSNFSSKKLTDLLNVARVTPAVNQVECHPVWQQQGLHELCKSKGVHLSGYSPLGSQSKGEVRLKVLQNPIVTEVAEKLGKTTAQVALRWGLQTGHSVLPKSSSGARLKENLDVFDWSIPEDLFTKFSNIPQEKFCRATEFAHETHGFYKTIEELWDGEI | 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)OP(=O)(O)O)O)O)O)C(=O)N | 0.584 | 6.233587 | 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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -0.174667 |
MTSLFEPAQAGDIALANRIVMAPLTRNRSPGAIPNNLNATYYEQRATAGLIVTEGTPISQQGQGYADVPGLYKREAIEGWKKITDGVHSAGGKIVAQIWHVGRISHTSLQPHGGQPVAPSAITAKSKTYIINDDGTGAFAETSEPRALTIDDIGLILEDYRSGARAALEAGFDGVEIHAANGYLIEQFLKSSTNQRTDDYGGSIENRARFLLEVVDAVAEEIGAGRTGIRLSPVTPANDIFEADPQPLYNYVVEQLGKRNLAFIHVVEGATGGPRDFKQGDKPFDYASFKAAYRNAGGKGLWIANNGYDRQSAIEAVESGKVDAVAFGKAFIANPDLVRRLKNDAPLNAPNQPTFYGGGAEGYTDYPALAQHHHHHH | C/C(=CN(=O)=O)/c1ccccc1 | 730 | 3.136677 | CC(=C[N+](=O)[O-])c1ccccc1 | -2.160031 |
GSMEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKNIPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKVTQLTDPAEIEKIRSAAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKSTMNNFFDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVKSEVFKINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIENTVVVNAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHKSYIEAIPGTYAAESERKYEGINSGKYLVQRLAATYLEHHHHHH | C1=C(C(=O)NC(=O)N1)CO | 30.5 | 4.5157 | O=c1[nH]cc(CO)c(=O)[nH]1 | -1.275968 |
GSMEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKNIPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKVTQLTDPAEIEKIRSAAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKSTMNNFFDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVKSEVFKINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIENTVVVNAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHKSYIEAIPGTYAAESERKYEGINSGKYLVQRLAATYLEHHHHHH | C(CC(=O)O)C(=O)C(=O)O | 34.400002 | 4.463441 | O=C(O)CCC(=O)C(=O)O | -1.30947 |
GSMEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKNIPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKVTQLTDPAEIEKIRSAAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKSTMNNFFDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVKSEVFKINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIENTVVVNAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHKSYIEAIPGTYAAESERKYEGINSGKYLVQRLAATYLEHHHHHH | C1=C(C(=O)NC(=O)N1)C=O | 108 | 3.966576 | O=Cc1c[nH]c(=O)[nH]c1=O | -1.628 |
GSMEKAAVNEDGLVIPLIDFSKFLEGDETLKLETAKAILHGFQTAGFIYLKNIPIQPDFREHVFNTSAKFFKLPKEKKLEVGWTTPEANRGYSAPGREKVTQLTDPAEIEKIRSAAPDIKESYEIGREDEPGHPNPWPAEQDDLVGFKSTMNNFFDQCKALHIEVMRAIAVGMGIDANYFDSFVDVGDNILRLLHYPAVKSEVFKINPGQVRAGEHTDYGSITLLFQDSRGGLQVKSPNGQFIDATPIENTVVVNAGDLLARWSNDTIKSTVHRVVEPPKQEDVHPPRYSIAYFCNPNHKSYIEAIPGTYAAESERKYEGINSGKYLVQRLAATYLEHHHHHH | CC1=CNC(=O)NC1=O | 32 | 4.49485 | Cc1c[nH]c(=O)[nH]c1=O | -1.289335 |
MNLREKYGEWGLILGATEGVGKAFCEKIAAGGMNVVMVGRREEKLNVLAGEIRETYGVETKVVRADFSQPGAAETVFAATEGLDMGFMSYVACLHSFGKIQDTPWEKHEAMINVNVVTFLKCFHHYMRIFAAQDRGAVINVSSMTGISSSPWNGQYGAGKAFILKMTEAVACECEGTGVDVEVITLGTTLTPSLLSNLPGGPQGEAVMKIALTPEECVDEAFEKLGKELSVIAGQRNKDSVHDWKANHTEDEYIRYMGSFYRD | 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)OP(=O)(O)O)O)O)O)C(=O)N | 22.371365 | 4.650308 | 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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 | -1.189674 |
MTATSSPTTRFTDRVVLITGGGSGLGRATAVRLAAEGAKLSLVDVSSEGLEASKAAVLETAPDAEVLTTVADVSDEAQVEAYVTATTERFGRIDGFFNNAGIEGKQNPTESFTAAEFDKVVSINLRGVFLGLEKVLKIMREQGSGMVVNTASVGGIRGIGNQSGYAAAKHGVVGLTRNSAVEYGRYGIRINAIAPGAIWTPMVENSMKQLDPENPRKAAEEFIQVNPSKRYGEAPEIAAVVAFLLSDDASYVNATVVPIDGGQSAAY | 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 | 23,800 | 1.623423 | 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 | -3.130146 |
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | CC1(N=C(N=C(N1c2ccc(c(c2)Cl)Cl)N)N)C | 0.692 | 6.159894 | CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(Cl)c1 | -0.22191 |
MGSSHHHHHHSSGLVPRGSHMKILVTGARGSIGSRVAGKLVERGLPVRGGVRDLAAPGLPEGVEAVQADLTRPETLARALEGVDKVFLYTVPEGIAGFVDEARAAGVRHVVLLSSIAVTWPDADRDPIGRMHLAVERPIEESGLGWTFVRPEALATNALGWAPEIRGGDMVRCAYPGAYTTPVHEEDIADVVVAALTTPGHRSAAYALTGPETLTQAEQVALIGEALGRAVRCERMPEQEARAVLEGLYPAEVVDAILAGQAARDGRPAEVLDTIRAVTGRPARTFREWAGDHVAAFRPAAQSI | C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c2ccc3c(c2O)C(=O)[C@@]45[C@H](C[C@@]6(CC(=CC(=O)[C@@]6([C@]4(C3=O)O5)O)C)O)O)OC(=O)/C=C/C=C/C=CC=CC(=O)NC7=C(c8ccc(c(c8OC7=O)Cl)O)O)OC(=O)C | 75 | 4.124939 | CC(=O)O[C@@H]1[C@@H](C)O[C@@H](c2ccc3c(c2O)C(=O)[C@]24O[C@@]2(C3=O)[C@@]2(O)C(=O)C=C(C)C[C@@]2(O)C[C@@H]4O)C[C@H]1OC(=O)/C=C/C=C/C=CC=CC(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O | -1.526477 |
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | CS(=O)(=O)c1ccc2c(c1)sc(n2)N | 34.200001 | 4.465974 | CS(=O)(=O)c1ccc2nc(N)sc2c1 | -1.307847 |
MSLEKRWSLEGTTALVTGGTKGIGHAIVEELVGFGARVYTCSRNEAELRKCLQEWENLKYDVTGSVCDVSSRTEREKLAEEVSSVFNGKLNILINNAGGYVNKPIDGFTAEDFSFLVAVNLESAFHLCQLAHPMLKASGTGSIVHISSCCAQIAIPGHSIYSSTKGAINQLTRNLACEWAKDNIRTNSIAPGAIRTPGTESFVIDKDALDREVSRVPFGRIGEPEEVASLAAFLCMPSASYITGQVICVDGGRTING | c1cc2c(cc1C=O)OCO2 | 425 | 3.371611 | O=Cc1ccc2c(c1)OCO2 | -2.00942 |
MSLEKRWSLEGTTALVTGGTKGIGHAIVEELVGFGARVYTCSRNEAELRKCLQEWENLKYDVTGSVCDVSSRTEREKLAEEVSSVFNGKLNILINNAGGYVNKPIDGFTAEDFSFLVAVNLESAFHLCQLAHPMLKASGTGSIVHISSCCAQIAIPGHSIYSSTKGAINQLTRNLACEWAKDNIRTNSIAPGAIRTPGTESFVIDKDALDREVSRVPFGRIGEPEEVASLAAFLCMPSASYITGQVICVDGGRTING | c1cc(ccc1CCN)O | 5,230 | 2.281498 | NCCc1ccc(O)cc1 | -2.708268 |
MKQKPAFIPYAGAQFEPEEMLSKSAEYYQFMDHRRTVREFSNRAIPLEVIENIVMTASTAPSGAHKQPWTFVVVSDPQIKAKIRQAAEKEEFESYNGRMSNEWLEDLQPFGTDWHKPFLEIAPYLIVVFRKAYDVLPDGTQRKNYYVQESVGIACGFLLAAIHQAGLVALTHTPSPMNFLQKILQRPENERPFLLVPVGYPAEGAMVPDLQRKDKAAVMVVYHHHHHH | c1cc(c(cc1C[C@@H](C(=O)O)N)I)O | 8.2 | 5.086186 | N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O | -0.910242 |
MKQKPAFIPYAGAQFEPEEMLSKSAEYYQFMDHRRTVREFSNRAIPLEVIENIVMTASTAPSGAHKQPWTFVVVSDPQIKAKIRQAAEKEEFESYNGRMSNEWLEDLQPFGTDWHKPFLEIAPYLIVVFRKAYDVLPDGTQRKNYYVQESVGIACGFLLAAIHQAGLVALTHTPSPMNFLQKILQRPENERPFLLVPVGYPAEGAMVPDLQRKDKAAVMVVYHHHHHH | c1ccc(c(c1)O)I | 67 | 4.173925 | Oc1ccccc1I | -1.495073 |
MAYQTIYPYTNEVLHTFDNMTDQGLADVLERAHLLYKKWRKEDHLEERKAQLHQVANILRRDRDKYAEIMTKDMGKLFTEAQGEVDLCADIADYYADKADEFLMSTPLETDSGQAYYLKQSTGVILAVEPWNFPYYQIMRVFAPNFIVGNPMVLKHASICPRSAQSFEELVLEAGAEAGSITNLFISYDQVSQVIADKRVVGVCLTGSERGGASIAEEAGKNLKKTTLELGGDDAFIILDDADWDQLEKVLYFSRLYNAGQVCTSSKRFIVLDKDYDRFKELLTKVFKTAKWGDPMDPETTLAPLSSAQAKADVLDQIKLALDHGAELVYGGEAIDHPGHFVMPTIIAGLTKDNPIYYQEIFGPVGEIYKVSSEEEAIEVANDSNYGLGGTIFSSNQEHAKAVAAKIETGMSFINSGWTSLPELPFGGIKHSGYGRELSELGFTSFVNEHLIYIPNKTNNSNTKV | C(CC(=O)O)C=O | 100 | 4 | O=CCCC(=O)O | -1.606573 |
MANVNKTPGKTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKYETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWETRIRPITDRCQALSGDYAANRSLSKGNMFTPAALEAARYDPLRRVYSWPQ | c1c(cncc1O)C(=O)O | 480 | 3.318759 | O=C(O)c1cncc(O)c1 | -2.043302 |
MAPSADITSSGPSDASKPLAGKVALTTGAGRGIGRGIAIELGRRGASVVVNYGSSSKAAEEVVAELKKLGAQGVAIQADISKPSEVVALFDKAVSHFGGLDFVMSNSGMEVWCDELEVTQELFDKVFNLNTRGQFFVAQQGLKHCRRGGRIILTSSIAAVMTGIPNHALYAGSKAAVEGFCRAFAVDCGAKGVTVNCIAPGGVKTDMFDENSWHYAPGGYKGMPQEKIDEGLANMNPLKRIGYPADIGRAVSALCQEESEWINGQVIKLTGGGI | c1cc2c3c(c1)CCN3C(=O)CC2 | 0.42 | 6.376751 | O=C1CCc2cccc3c2N1CC3 | -0.082888 |
HHHHHHSSGLVPRGSHMAISHVQLFSVPVSDQEKAKDFYVETVGFDLLADQPGVHGRWLQVAPKGADTSLVLVDWFPTMPPGSLRGLLLRTDDVDADCARLQERGVAVDGPKNTPWGRQAMFSDPDGNVIGLNQPSASAG | C[C@H]([C@]12[C@@H]3C#C/C=CC#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O | 0.108 | 6.966576 | COc1ccc2c(c1O)C(=O)c1c3c(cc(O)c1C2=O)[C@@]12O[C@@]1([C@@H](C)O)[C@H](C#CC=CC#C[C@H]2O)N3 | 0.295237 |
HHHHHHSSGLVPRGSHMAISHVQLFSVPVSDQEKAKDFYVETVGFDLLADQPGVHGRWLQVAPKGADTSLVLVDWFPTMPPGSLRGLLLRTDDVDADCARLQERGVAVDGPKNTPWGRQAMFSDPDGNVIGLNQPSASAG | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O | 1.1 | 5.958607 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C | -0.350951 |
HHHHHHSSGLVPRGSHMAISHVQLFSVPVSDQEKAKDFYVETVGFDLLADQPGVHGRWLQVAPKGADTSLVLVDWFPTMPPGSLRGLLLRTDDVDADCARLQERGVAVDGPKNTPWGRQAMFSDPDGNVIGLNQPSASAG | C[C@@]([C@H](C(=O)OC)O)([C@]12[C@@H]3C#C/C=CC#C[C@H]([C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)O)C5=O)O)O)O | 0.215 | 6.667562 | COC(=O)[C@H](O)[C@@](C)(O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#CC=CC#C[C@H]3O)C(=O)c1c(ccc(O)c1O)C4=O | 0.103545 |
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | c1cc(ccc1[C@@H]2N=C(N=C(N2c3ccc(c(c3)Cl)Cl)N)N)[N+](=O)[O-] | 0.186 | 6.730487 | NC1=N[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)c(Cl)c2)C(N)=N1 | 0.143885 |
MGSSHHHHHHSSGLVPRGSHMEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA | c1cc(cc(c1)O)[C@H]2CC(=O)c3cc(ccc3O2)O | 31 | 4.508638 | O=C1C[C@H](c2cccc(O)c2)Oc2ccc(O)cc21 | -1.280496 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | c1cc(cnc1)c2ccc(o2)CN | 0.13 | 6.886056 | NCc1ccc(-c2cccnc2)o1 | 0.243617 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | CC[C@H]1[C@H](COC1=O)Cc2cncn2C | 101 | 3.995679 | CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C | -1.609343 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | CNCc1ccc(o1)c2cccnc2 | 0.8 | 6.09691 | CNCc1ccc(-c2cccnc2)o1 | -0.262288 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | CN(CCCC(=O)c1cccnc1)N=O | 4.4 | 5.356547 | CN(CCCC(=O)c1cccnc1)N=O | -0.736919 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | CCOc1ccc(cc1)NC(=O)C | 21 | 4.677781 | CCOc1ccc(NC(C)=O)cc1 | -1.172062 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | c1ccc2c(c1)C=CC(=O)O2 | 0.27 | 6.568636 | O=c1ccc2ccccc2o1 | 0.040126 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | CN(C)Cc1ccc(o1)c2cccnc2 | 14.2 | 4.847712 | CN(C)Cc1ccc(-c2cccnc2)o1 | -1.063123 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | COc1c2c(cco2)cc3c1OC(=O)C=C3 | 1.9 | 5.721246 | COc1c2occc2cc2ccc(=O)oc12 | -0.503118 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | C[N@@]1CCC[C@H]1c2cccnc2 | 470 | 3.327902 | CN1CCC[C@H]1c1cccnc1 | -2.037441 |
MAKKTSSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPRHHHH | CC[C@H]1[C@H](COC1=O)Cc2cncn2C | 49 | 4.309804 | CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C | -1.407964 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0.045 | 7.346787 | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0.538982 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc(c(cc1Cl)Cl)[C@H](Cn2ccnc2)OCc3ccsc3Cl | 24.5 | 4.610834 | Clc1ccc([C@H](Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1 | -1.21498 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0.262 | 6.581699 | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0.0485 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | CCCCCCC=C/CCCCCCCC(=O)O | 7.4 | 5.130768 | CCCCCCC=CCCCCCCCC(=O)O | -0.881661 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC | 1.67 | 5.777284 | COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | -0.467194 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc2c(cc1O)c(c[nH]2)CCN | 80 | 4.09691 | NCCc1c[nH]c2ccc(O)cc12 | -1.544446 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC | 0.212 | 6.673664 | COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1 | 0.107457 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc(c(cc1CCN)O)O | 8.9 | 5.05061 | NCCc1ccc(O)c(O)c1 | -0.933049 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0.54 | 6.267606 | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | -0.152858 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc(c(cc1CCN)O)O | 1.3 | 5.886056 | NCCc1ccc(O)c(O)c1 | -0.397462 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1 | 0.32 | 6.49485 | CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(=O)O | -0.007177 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc2c(cc1O)c(c[nH]2)CCN | 3.3 | 5.481486 | NCCc1c[nH]c2ccc(O)cc12 | -0.656823 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | 0.37 | 6.431798 | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | -0.047598 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4 | 32.799999 | 4.484126 | Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1 | -1.29621 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc(c(cc1CCN)O)O | 3.3 | 5.481486 | NCCc1ccc(O)c(O)c1 | -0.656823 |
GAMTIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLFTSWTHEKNWKKAHNILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDDENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLKYVGMVLNEALRLWPTVPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPLGGIPSPSTEQSAKKV | c1cc2c(cc1O)c(c[nH]2)CCN | 0.7 | 6.154902 | NCCc1c[nH]c2ccc(O)cc12 | -0.225111 |
MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPIHHHH | Cc1ccc(cc1)S(=O)(=O)[N@](C)c2ccnn2c3ccccc3 | 20 | 4.69897 | Cc1ccc(S(=O)(=O)N(C)c2ccnn2-c2ccccc2)cc1 | -1.158478 |
MAKKTSSKGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLHENVELLGTPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPIHHHH | c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl | 50 | 4.30103 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -1.413589 |
MAKKTSSKGKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPVHHHH | CCOC(=O)C1=C(NC(=C([C@H]1c2cccc(c2Cl)Cl)C(=O)OC)C)C | 0.09 | 7.045757 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl | 0.345998 |
MAVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARRFSINHHHH | c1ccc(cc1)C2=CC(=O)c3ccc4ccccc4c3O2 | 0.025 | 7.60206 | O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12 | 0.702632 |
MAKKTSSKGKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLARHHHH | c1ccc(cc1)c2ccc(cc2)Cn3ccnc3 | 0.035 | 7.455932 | c1ccc(-c2ccc(Cn3ccnc3)cc2)cc1 | 0.608952 |
MAKKTSSKGKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLARHHHH | CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN | 2 | 5.69897 | CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl | -0.517399 |
MAKKTSSKGKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLARHHHH | c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccnc4 | 0.9 | 6.045757 | c1ccc(-c2ccc([C@H](c3ccccc3)n3ccnc3)cc2)cc1 | -0.295081 |
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.