target_chembl_id stringlengths 9 13 | molecule_chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 331 | sequence stringlengths 93 7.1k | uniprot_id stringlengths 6 10 | standard_value float64 0 561k | active int64 1 1 | heavy_atoms int64 1 100 | split stringclasses 1
value | __index_level_0__ int64 0 894k |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL6056 | CHEMBL556976 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 11 | 1 | 41 | train | 883,410 |
CHEMBL6056 | CHEMBL557016 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCOC(C)=O)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 9 | 1 | 39 | train | 883,411 |
CHEMBL6056 | CHEMBL557193 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 3 | 1 | 35 | train | 883,412 |
CHEMBL6056 | CHEMBL557357 | CNC(=O)[C@H](C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 1 | 1 | 40 | train | 883,413 |
CHEMBL6056 | CHEMBL557369 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 230 | 1 | 37 | train | 883,414 |
CHEMBL6056 | CHEMBL557788 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2C[C@@H](C)O[C@@H](C)C2)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 29 | 1 | 41 | train | 883,415 |
CHEMBL6056 | CHEMBL557838 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCCC(N)=O)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 9 | 1 | 38 | train | 883,416 |
CHEMBL6056 | CHEMBL557977 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 16 | 1 | 39 | train | 883,417 |
CHEMBL6056 | CHEMBL558184 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN(C)C)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 17 | 1 | 36 | train | 883,418 |
CHEMBL6056 | CHEMBL558212 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nc(C)no2)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 15 | 1 | 40 | train | 883,419 |
CHEMBL6056 | CHEMBL558370 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)OC)c1)C(C)C.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 230 | 1 | 37 | train | 883,420 |
CHEMBL6056 | CHEMBL558379 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 18 | 1 | 43 | train | 883,421 |
CHEMBL6056 | CHEMBL558576 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 16 | 1 | 37 | train | 883,422 |
CHEMBL6056 | CHEMBL558790 | CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCO)c1)C(C)C.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 9 | 1 | 34 | train | 883,423 |
CHEMBL6056 | CHEMBL559358 | COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl | MDAWRGMPRWGLLLLLWGSCTFGLPTETTTFKRISLKRMPSIRESLKERGVDMARLGPERMALVNITSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDVITVGGITVTQTFGEVTEMPALPFMLAEFDGVVGMGFSEQAIGKVTPLFDNIISQGLLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIRTGLWQIPMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCN... | Q9TSZ1 | 2 | 1 | 40 | train | 883,424 |
CHEMBL6059 | CHEMBL144307 | S=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 5,500 | 1 | 27 | train | 883,435 |
CHEMBL6059 | CHEMBL1822275 | O=C(Nc1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 9,900 | 1 | 27 | train | 883,436 |
CHEMBL6059 | CHEMBL36506 | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 46 | 1 | 44 | train | 883,437 |
CHEMBL6059 | CHEMBL3893738 | O=[N+]([O-])c1ccc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2nonc12 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 10,300 | 1 | 29 | train | 883,438 |
CHEMBL6059 | CHEMBL3895213 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1ccccn1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 9,100 | 1 | 27 | train | 883,439 |
CHEMBL6059 | CHEMBL3895429 | O=C(c1cc2cc(F)ccc2[nH]1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 13,600 | 1 | 29 | train | 883,440 |
CHEMBL6059 | CHEMBL3897352 | Cc1ccc(NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 16,000 | 1 | 27 | train | 883,441 |
CHEMBL6059 | CHEMBL3898197 | O=C(NCc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 6,100 | 1 | 27 | train | 883,442 |
CHEMBL6059 | CHEMBL3906720 | CC(=O)c1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 27,000 | 1 | 29 | train | 883,443 |
CHEMBL6059 | CHEMBL3912093 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)NCCc1ccccn1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 30,400 | 1 | 29 | train | 883,444 |
CHEMBL6059 | CHEMBL3916010 | O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 9,200 | 1 | 29 | train | 883,445 |
CHEMBL6059 | CHEMBL3917318 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)NCc1ccccn1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 12,200 | 1 | 28 | train | 883,446 |
CHEMBL6059 | CHEMBL3921436 | O=C(c1ccccn1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 11,000 | 1 | 25 | train | 883,447 |
CHEMBL6059 | CHEMBL3921744 | O=[N+]([O-])c1cnc(N2CCN(c3ccnc4cc(Cl)ccc34)CC2)s1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 9,600 | 1 | 25 | train | 883,448 |
CHEMBL6059 | CHEMBL3923417 | O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 10,300 | 1 | 29 | train | 883,449 |
CHEMBL6059 | CHEMBL3925015 | CCNC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 45,300 | 1 | 22 | train | 883,450 |
CHEMBL6059 | CHEMBL3930157 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1cc(C(F)(F)F)ccc1Cl | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 31,300 | 1 | 32 | train | 883,451 |
CHEMBL6059 | CHEMBL3933913 | CCNC(=S)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 40,600 | 1 | 22 | train | 883,452 |
CHEMBL6059 | CHEMBL3935298 | COc1ccc2[nH]c(C(=O)N3CCN(c4ccnc5cc(Cl)ccc45)CC3)cc2c1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 24,300 | 1 | 30 | train | 883,453 |
CHEMBL6059 | CHEMBL3937440 | Clc1ccc2c(N3CCN(Cc4ccc[nH]4)CC3)ccnc2c1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 16,900 | 1 | 23 | train | 883,454 |
CHEMBL6059 | CHEMBL3939165 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1nc2ccc([N+](=O)[O-])cc2s1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 16,100 | 1 | 33 | train | 883,455 |
CHEMBL6059 | CHEMBL3940083 | COc1ccc2c(N3CCN(CC(=O)NCc4ccccn4)CC3)ccnc2c1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 51,600 | 1 | 29 | train | 883,456 |
CHEMBL6059 | CHEMBL3941457 | O=C(Nc1ccc(F)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 3,100 | 1 | 27 | train | 883,457 |
CHEMBL6059 | CHEMBL3943969 | COc1ccc(NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 21,100 | 1 | 28 | train | 883,458 |
CHEMBL6059 | CHEMBL3947940 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)NCc1ccco1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 16,200 | 1 | 27 | train | 883,459 |
CHEMBL6059 | CHEMBL3949206 | Fc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 2,500 | 1 | 27 | train | 883,460 |
CHEMBL6059 | CHEMBL3952721 | CC(C)NC(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 43,900 | 1 | 23 | train | 883,461 |
CHEMBL6059 | CHEMBL3955005 | O=C(c1ccc[nH]1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 14,200 | 1 | 24 | train | 883,462 |
CHEMBL6059 | CHEMBL3956599 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1ccccc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 33,100 | 1 | 27 | train | 883,463 |
CHEMBL6059 | CHEMBL3957660 | O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 8,530 | 1 | 28 | train | 883,464 |
CHEMBL6059 | CHEMBL3957846 | O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 6,800 | 1 | 29 | train | 883,465 |
CHEMBL6059 | CHEMBL3961399 | CC(C)NC(=S)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 40,400 | 1 | 23 | train | 883,466 |
CHEMBL6059 | CHEMBL3963549 | COc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 11,000 | 1 | 28 | train | 883,467 |
CHEMBL6059 | CHEMBL3963885 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)NCc1ccccc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 23,800 | 1 | 28 | train | 883,468 |
CHEMBL6059 | CHEMBL3966158 | Clc1ccc2c(N3CCN(Cc4nc5ccccc5[nH]4)CC3)ccnc2c1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 32,600 | 1 | 27 | train | 883,469 |
CHEMBL6059 | CHEMBL3967142 | Clc1ccc2c(N3CCN(Cc4c[nH]c5ccccc45)CC3)ccnc2c1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 8,300 | 1 | 27 | train | 883,470 |
CHEMBL6059 | CHEMBL3967891 | Cc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 13,800 | 1 | 27 | train | 883,471 |
CHEMBL6059 | CHEMBL3968705 | CC(=O)c1ccc(NC(=O)CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 7,600 | 1 | 30 | train | 883,472 |
CHEMBL6059 | CHEMBL3969397 | CC(=O)c1ccc(NC(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 18,800 | 1 | 29 | train | 883,473 |
CHEMBL6059 | CHEMBL3977204 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)Nc1ncc([N+](=O)[O-])s1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 14,600 | 1 | 29 | train | 883,474 |
CHEMBL6059 | CHEMBL3977363 | O=C(Nc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 7,600 | 1 | 26 | train | 883,475 |
CHEMBL6059 | CHEMBL3978320 | S=C(Nc1ccccc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 4,120 | 1 | 26 | train | 883,476 |
CHEMBL6059 | CHEMBL3985287 | O=C(CN1CCN(c2ccnc3cc(Cl)ccc23)CC1)NCc1cccs1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 14,800 | 1 | 27 | train | 883,477 |
CHEMBL6059 | CHEMBL3986544 | S=C(Nc1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1 | MAAQKNNAPKEYGADSITILEGLEAVRKRPGMYIGSTGERGLHHLIWEVVDNAVDEAMAGFATRVDVKIHADGSVEVRDDGRGIPVEMHATGMPTIDVVMTQLHAGGKFDGETYAVSGGLHGVGVSVVNALSTRLEATVLRDGYEWFQYYDRSVPGKLKQGGETKETGTTIRFWADPEIFETTDYNFETVARRLQEMAFLNKGLTIELTDERVTAEEVVDDVVKDTAEAPKTADEKAAEATGPSKVKHRVFHYPGGLVDYVKHINRTKTPIQQSIIDFDGKGPGHEVEIAMQWNAGYSESVHTFANTINTHEGGTHEEGF... | A0QNE0 | 10,700 | 1 | 27 | train | 883,478 |
CHEMBL6066581 | CHEMBL3644495 | CCn1c(=O)c2cnc3c(Cl)cccc3c2n(C2CCCC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 2,500 | 1 | 24 | train | 883,728 |
CHEMBL6066581 | CHEMBL3644496 | CCCc1cccc2c1ncc1c(=O)n(CC)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 2,600 | 1 | 26 | train | 883,729 |
CHEMBL6066581 | CHEMBL3644497 | CCn1c(=O)c2cnc3c(C(C)C)cccc3c2n(C2CCCC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 20,000 | 1 | 26 | train | 883,730 |
CHEMBL6066581 | CHEMBL3644498 | COc1cccc2c1ncc1c(=O)n(-c3cc(C)cs3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 30 | 1 | 29 | train | 883,731 |
CHEMBL6066581 | CHEMBL3644499 | COc1cccc2c1ncc1c(=O)n(-c3cccc(C)c3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 6 | 1 | 30 | train | 883,732 |
CHEMBL6066581 | CHEMBL3644500 | COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCO4)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 2 | 1 | 32 | train | 883,733 |
CHEMBL6066581 | CHEMBL3644501 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(C)(=O)=O)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 2.4 | 1 | 35 | train | 883,734 |
CHEMBL6066581 | CHEMBL3644503 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@@H]3CCN(S(C)(=O)=O)C3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 29 | 1 | 34 | train | 883,735 |
CHEMBL6066581 | CHEMBL3644504 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@H]3CCN(S(C)(=O)=O)C3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 29 | 1 | 34 | train | 883,736 |
CHEMBL6066581 | CHEMBL3892871 | CCCn1c(=O)n(CC)c(=O)c2cnc3c(OC)cccc3c21 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 680 | 1 | 23 | train | 883,737 |
CHEMBL6066581 | CHEMBL3894945 | COc1cccc2c1ncc1c(=O)n(C(C)C)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 270 | 1 | 26 | train | 883,738 |
CHEMBL6066581 | CHEMBL3898279 | CCn1c(=O)c2cnc3c(OC)cccc3c2n(CC(C)C)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 1,100 | 1 | 24 | train | 883,739 |
CHEMBL6066581 | CHEMBL3903807 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n([C@H]3CCN(C(=O)OC(C)(C)C)C3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 2 | 1 | 37 | train | 883,740 |
CHEMBL6066581 | CHEMBL3911773 | COc1cccc2c1ncc1c(=O)n(-c3ccc(Cl)cc3)c(=O)n(C3CCC(C)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 0.9 | 1 | 32 | train | 883,741 |
CHEMBL6066581 | CHEMBL3913144 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 9 | 1 | 30 | train | 883,742 |
CHEMBL6066581 | CHEMBL3913808 | COc1cccc2c1ncc1c(=O)n(-c3ccccc3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 1,300 | 1 | 29 | train | 883,743 |
CHEMBL6066581 | CHEMBL3916613 | CCn1c(=O)c2cnc3c(OC)cc(Cl)cc3c2n(C2CCCC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 3,500 | 1 | 26 | train | 883,744 |
CHEMBL6066581 | CHEMBL3917179 | COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCO4)c(=O)n(C3CCNCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 450 | 1 | 33 | train | 883,745 |
CHEMBL6066581 | CHEMBL3921402 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(F)(F)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 2 | 1 | 33 | train | 883,746 |
CHEMBL6066581 | CHEMBL3925334 | COc1cccc2c1ncc1c(=O)n(-c3ccc(C)cc3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 163 | 1 | 30 | train | 883,747 |
CHEMBL6066581 | CHEMBL3928313 | CCn1c(=O)c2cnc3c(OC)cccc3c2n(C(C)C)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 20,000 | 1 | 23 | train | 883,748 |
CHEMBL6066581 | CHEMBL3931657 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(C(=O)c4ccccc4)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 1 | 1 | 39 | train | 883,749 |
CHEMBL6066581 | CHEMBL3932267 | CCc1cccc(-n2c(=O)c3cnc4c(OC)cccc4c3n(C3CCCC3)c2=O)c1 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 6 | 1 | 31 | train | 883,750 |
CHEMBL6066581 | CHEMBL3932863 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)N(C)C)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 0.4 | 1 | 37 | train | 883,751 |
CHEMBL6066581 | CHEMBL3936729 | CCn1c(=O)c2cnc3c(OC)cccc3c2n(CCCF)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 900 | 1 | 24 | train | 883,752 |
CHEMBL6066581 | CHEMBL3938310 | CCC(C)n1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 450 | 1 | 27 | train | 883,753 |
CHEMBL6066581 | CHEMBL3938364 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)C4CCS(=O)(=O)C4)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 0.4 | 1 | 41 | train | 883,754 |
CHEMBL6066581 | CHEMBL3938524 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(C(=O)O)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 1 | 1 | 34 | train | 883,755 |
CHEMBL6066581 | CHEMBL3944621 | CCn1c(=O)c2cnc3c(OC)cccc3c2n(C2CCC(C)CC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 200 | 1 | 27 | train | 883,756 |
CHEMBL6066581 | CHEMBL3945875 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCC(NS(C)(=O)=O)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 6 | 1 | 36 | train | 883,757 |
CHEMBL6066581 | CHEMBL3947142 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCNCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 5 | 1 | 31 | train | 883,758 |
CHEMBL6066581 | CHEMBL3948031 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 4 | 1 | 31 | train | 883,759 |
CHEMBL6066581 | CHEMBL3949836 | COc1cccc2c1ncc1c(=O)n(-c3cccs3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 410 | 1 | 28 | train | 883,760 |
CHEMBL6066581 | CHEMBL3952042 | COC(=O)N1CCC(n2c(=O)n(-c3cccc(Cl)c3)c(=O)c3cnc4c(OC)cccc4c32)CC1 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 50,000 | 1 | 35 | train | 883,761 |
CHEMBL6066581 | CHEMBL3952484 | CCn1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 180 | 1 | 25 | train | 883,762 |
CHEMBL6066581 | CHEMBL3953457 | COc1cccc2c1ncc1c(=O)n(-c3cccc(S(C)(=O)=O)c3)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 280 | 1 | 33 | train | 883,763 |
CHEMBL6066581 | CHEMBL3954709 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(C(=O)NC(C)C)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 0.3 | 1 | 37 | train | 883,764 |
CHEMBL6066581 | CHEMBL3955760 | COc1cccc2c1ncc1c(=O)n(-c3cccc(Cl)c3)c(=O)n(C3CCN(S(=O)(=O)C(C)C)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 0.4 | 1 | 37 | train | 883,765 |
CHEMBL6066581 | CHEMBL3958223 | CCOC(=O)Cn1c(=O)c2cnc3c(OC)cccc3c2n(C2CCCC2)c1=O | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 1,000 | 1 | 29 | train | 883,766 |
CHEMBL6066581 | CHEMBL3958464 | COc1cccc2c1ncc1c(=O)n(-c3ccc4c(c3)OCCO4)c(=O)n(C3CCCC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 240 | 1 | 33 | train | 883,767 |
CHEMBL6066581 | CHEMBL3958848 | COc1cccc2c1ncc1c(=O)n(-c3cccc(C)c3)c(=O)n(C3CCC(C)CC3)c12 | MSVPGPYQAATGPSSAPSAPPSYEETVAVNSYYPTPPAPMPGPTTGLVTGPDGKGMNPPSYYTQPAPIPNNNPITVQTVYVQHPITFLDRPIQMCCPSCNKMIVSQLSYNAGALTWLSCGSLCLLGCIAGCCFIPFCVDALQDVDHYCPNCRALLGTYKRL | Q99732 | 1 | 1 | 32 | train | 883,768 |
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