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O00748 | EST2_HUMAN | Cocaine esterase (CES2)

3D structures mapped by conservation among orthologs



[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL4854298 OBDepict CH 3 O O N O HN F F F + N O _ O IC50 = 4.04 nM 333.22 CCOC(=O)/C(=NNc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL193140 OBDepict O O CH 3 CH 3 Ki = 4.1 nM 238.29 Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C Homo sapiens CHEMBL839684 single protein format
CHEMBL4853742 OBDepict CH 3 O O N O HN F F F IC50 = 4.33 nM 288.23 CCOC(=O)/C(=NNc1ccccc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL395018 OBDepict O O F F F F Ki = 4.98 nM 282.19 O=C(C(=O)c1cccc(F)c1F)c1cccc(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL362996 OBDepict O O O O Ki = 5.6 nM 342.35 O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1 Homo sapiens CHEMBL839685 single protein format
CHEMBL1812859 OBDepict CH 3 O O CH 3 Ki = 5.7 nM 282.47 CCCCCCCCC(=O)C(=O)CCCCCCCC Homo sapiens CHEMBL1816213 single protein format
CHEMBL270373 OBDepict CH 3 + S _ O O F F F IC50 = 7.4 nM 272.33 CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F Homo sapiens CHEMBL930033 single protein format
CHEMBL191847 OBDepict O O + N CH 3 O _ O Ki = 7.9 nM 269.26 Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-] Homo sapiens CHEMBL839684 single protein format
CHEMBL89506 OBDepict CH 3 S O F F F IC50 = 8.5 nM 256.33 CCCCCCCCSCC(=O)C(F)(F)F Homo sapiens CHEMBL930032 single protein format
CHEMBL191822 OBDepict CH 3 O O CH 3 O O Cl Ki = 8.9 nM 304.73 COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1OC Homo sapiens CHEMBL839684 single protein format
CHEMBL4858186 OBDepict CH 3 O O N O HN F F F F IC50 = 9.84 nM 306.21 CCOC(=O)/C(=NNc1ccc(F)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL192474 OBDepict CH 3 O O O Ki = 10.3 nM 240.26 COc1ccc(C(=O)C(=O)c2ccccc2)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL4868014 OBDepict CH 3 O O N O HN F F F Br IC50 = 10.81 nM 367.12 CCOC(=O)/C(=NNc1ccc(Br)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL242931 OBDepict O O F F F F F F Ki = 13.6 nM 318.17 O=C(C(=O)c1ccc(F)c(F)c1F)c1ccc(F)c(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL189886 OBDepict O O Ki = 14.7 nM 210.23 O=C(C(=O)c1ccccc1)c1ccccc1 Homo sapiens CHEMBL827070 cell-based format
CHEMBL4855838 OBDepict CH 3 O O N O NH F F F + N O _ O IC50 = 16.92 nM 319.19 COC(=O)/C(=NNc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL192180 OBDepict Cl O O Ki = 18.2 nM 244.68 O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL193228 OBDepict O O Br Br Ki = 18.6 nM 368.02 O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 Homo sapiens CHEMBL839165 single protein format
CHEMBL86668 OBDepict CH 3 O F F F IC50 = 20.0 nM 238.29 CCCCCCCCCCC(=O)C(F)(F)F Homo sapiens CHEMBL930033 single protein format
CHEMBL3774603 OBDepict CH 3 O O H 3 C H CH 3 CH 3 CH 3 H H 3 C H CH 3 CH 3 H O O O OH IC50 = 20.0 nM 584.84 CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 Homo sapiens CHEMBL3777369 tissue-based format
CHEMBL273139 OBDepict CH 3 S O O O F F F IC50 = 21.0 nM 288.33 CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F Homo sapiens CHEMBL930033 single protein format
CHEMBL192241 OBDepict Br O O Ki = 21.3 nM 303.15 O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL192252 OBDepict CH 3 O O Cl Ki = 22.8 nM 258.7 Cc1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL193229 OBDepict O O F F F F Ki = 23.4 nM 282.19 O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1 Homo sapiens CHEMBL839684 single protein format
CHEMBL4853637 OBDepict CH 3 O O N O N H F F F H 3 C IC50 = 23.44 nM 302.25 CCOC(=O)/C(=NNc1cccc(C)c1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL1812858 OBDepict CH 3 O O H 3 C Ki = 25.6 nM 254.41 CCCCCCCC(=O)C(=O)CCCCCCC Homo sapiens CHEMBL1816213 single protein format
CHEMBL244631 OBDepict F F F O OH F F F Ki = 25.7 nM 320.19 O=C(c1ccc(F)c(F)c1F)C(O)c1ccc(F)c(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL242067 OBDepict F O O F Ki = 25.9 nM 246.21 O=C(C(=O)c1cccc(F)c1)c1cccc(F)c1 Homo sapiens CHEMBL893784 single protein format
CHEMBL1812864 OBDepict H 3 C O O Ki = 28.7 nM 218.3 CCCCCCC(=O)C(=O)c1ccccc1 Homo sapiens CHEMBL1816213 single protein format
CHEMBL192589 OBDepict O O + N O _ O Ki = 30.6 nM 255.23 O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL242930 OBDepict F F F O O F F F Ki = 31.9 nM 318.17 O=C(C(=O)c1cc(F)cc(F)c1F)c1cc(F)cc(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL376291 OBDepict Cl N O O Ki = 32.0 nM 271.7 O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 Homo sapiens CHEMBL2341915 single protein format
CHEMBL371858 OBDepict CH 3 O O Ki = 33.3 nM 224.26 Cc1ccc(C(=O)C(=O)c2ccccc2)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL4071772 OBDepict I O O O Ki = 33.9 nM 376.15 O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998953 cell-based format
CHEMBL189886 OBDepict O O IC50 = 38.0 nM 210.23 O=C(C(=O)c1ccccc1)c1ccccc1 Homo sapiens CHEMBL930042 single protein format
CHEMBL242722 OBDepict F F F O O F F F Ki = 40.7 nM 318.17 O=C(C(=O)c1c(F)ccc(F)c1F)c1cc(F)cc(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL3774603 OBDepict CH 3 O O H 3 C H CH 3 CH 3 CH 3 H H 3 C H CH 3 CH 3 H O O O OH Ki = 42.0 nM 584.84 CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 Homo sapiens CHEMBL3777372 tissue-based format
CHEMBL1812863 OBDepict CH 3 O O Ki = 45.5 nM 204.27 CCCCCC(=O)C(=O)c1ccccc1 Homo sapiens CHEMBL1816213 single protein format
CHEMBL4849436 OBDepict H 3 C O O N O HN F F F IC50 = 47.74 nM 274.2 COC(=O)/C(=NNc1ccccc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL4776624 OBDepict H 3 C O OH O N IC50 = 52.0 nM 335.4 COc1cc(/C=C2Cc3ccc(N4CCCC4)cc3C2=O)ccc1O Homo sapiens CHEMBL4711500 microsome format
CHEMBL51931 OBDepict O O Ki = 52.0 nM 208.22 O=C1C(=O)c2ccccc2-c2ccccc21 Homo sapiens CHEMBL2341915 single protein format
CHEMBL244428 OBDepict F F O OH F F Ki = 55.2 nM 284.21 O=C(c1cc(F)ccc1F)C(O)c1cc(F)ccc1F Homo sapiens CHEMBL893784 single protein format
CHEMBL244633 OBDepict F O O F Ki = 55.9 nM 246.21 O=C(C(=O)c1ccccc1F)c1ccccc1F Homo sapiens CHEMBL893784 single protein format
CHEMBL192627 OBDepict Cl O Cl Cl O Cl Ki = 57.4 nM 245.88 O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl Homo sapiens CHEMBL839684 single protein format
CHEMBL1812856 OBDepict CH 3 O O H 3 C Ki = 57.7 nM 198.31 CCCCCC(=O)C(=O)CCCCC Homo sapiens CHEMBL1816213 single protein format
CHEMBL192625 OBDepict O O CH 3 H 3 C Ki = 60.4 nM 238.29 Cc1ccc(C(=O)C(=O)c2ccc(C)cc2)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL242721 OBDepict O O F F F F Ki = 61.4 nM 282.19 O=C(C(=O)c1cc(F)ccc1F)c1cc(F)ccc1F Homo sapiens CHEMBL893784 single protein format
CHEMBL4101254 OBDepict CH 3 O O O Ki = 61.5 nM 264.28 Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1 Homo sapiens CHEMBL3998953 cell-based format
CHEMBL4776624 OBDepict H 3 C O OH O N Ki = 68.0 nM 335.4 COc1cc(/C=C2Cc3ccc(N4CCCC4)cc3C2=O)ccc1O Homo sapiens CHEMBL4711503 microsome format
CHEMBL187266 OBDepict O O O CH 3 CH 3 H 3 C Ki = 69.4 nM 294.35 Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C Homo sapiens CHEMBL2341914 single protein format
CHEMBL191513 OBDepict H 3 C O O O O CH 3 Ki = 70.2 nM 270.28 COc1ccc(C(=O)C(=O)c2ccc(OC)cc2)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL4855755 OBDepict H 3 C O O N O NH F F F O CH 3 IC50 = 70.51 nM 318.25 CCOC(=O)/C(=NNc1ccc(OC)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL437373 OBDepict F F O OH F F Ki = 71.0 nM 284.21 O=C(c1cc(F)cc(F)c1)C(O)c1cc(F)cc(F)c1 Homo sapiens CHEMBL893784 single protein format
CHEMBL370059 OBDepict O O O OH Ki = 71.5 nM 254.24 O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL235287 OBDepict O O Ki = 72.0 nM 222.33 O=C(C(=O)C1CCCCC1)C1CCCCC1 Homo sapiens CHEMBL1816213 single protein format
CHEMBL4849361 OBDepict CH 3 O O N O HN F F F CH 3 IC50 = 72.31 nM 302.25 CCOC(=O)/C(=NNc1ccc(C)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL1812862 OBDepict CH 3 O O Ki = 72.7 nM 190.24 CCCCC(=O)C(=O)c1ccccc1 Homo sapiens CHEMBL1816213 single protein format
CHEMBL366205 OBDepict O O OH Br OH Br Ki = 72.7 nM 400.02 O=C(C(=O)c1cc(Br)ccc1O)c1cc(Br)ccc1O Homo sapiens CHEMBL839684 single protein format
CHEMBL1812857 OBDepict CH 3 O O CH 3 Ki = 76.4 nM 226.36 CCCCCCC(=O)C(=O)CCCCCC Homo sapiens CHEMBL1816213 single protein format
CHEMBL45830 OBDepict CH 3 CH 3 O O H 3 C H 3 C Ki = 83.7 nM 282.38 CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C Homo sapiens CHEMBL2341914 single protein format
CHEMBL189162 OBDepict O O Ki = 85.0 nM 310.35 O=C(C(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1 Homo sapiens CHEMBL827070 cell-based format
CHEMBL4851375 OBDepict H 3 C N O N CH 3 Ki = 90.0 nM 360.5 Cc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1 Homo sapiens CHEMBL4822791 microsome format
CHEMBL244630 OBDepict F F F O OH F F F Ki = 99.5 nM 320.19 O=C(c1cc(F)cc(F)c1F)C(O)c1cc(F)cc(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL192139 OBDepict O O Cl Cl Ki = 106.0 nM 279.12 O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL15192 OBDepict O O O CH 3 CH 3 Ki = 109.0 nM 242.27 CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O Homo sapiens CHEMBL3998953 cell-based format
CHEMBL4098780 OBDepict Br O O O Ki = 110.0 nM 329.15 O=C1C=C(Oc2ccc(Br)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998953 cell-based format
CHEMBL227075 OBDepict O O O H H 3 C CH 3 Ki = 118.0 nM 278.31 Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1 Homo sapiens CHEMBL2341915 single protein format
CHEMBL244426 OBDepict F F OH O F F Ki = 120.0 nM 284.21 O=C(c1c(F)cccc1F)C(O)c1c(F)cccc1F Homo sapiens CHEMBL893784 single protein format
CHEMBL4082280 OBDepict Cl O O O Ki = 127.4 nM 284.7 O=C1C=C(Oc2ccc(Cl)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998953 cell-based format
CHEMBL4851375 OBDepict H 3 C N O N CH 3 IC50 = 130.0 nM 360.5 Cc1ccc(CC2C(=O)N(C3CCCCC3)N=C2c2ccc(C)cc2)cc1 Homo sapiens CHEMBL4822790 microsome format
CHEMBL435109 OBDepict CH 3 O O O O CH 3 Ki = 139.0 nM 270.28 COc1cccc(C(=O)C(=O)c2cccc(OC)c2)c1 Homo sapiens CHEMBL839684 single protein format
CHEMBL394557 OBDepict O OH F F F F Ki = 150.0 nM 284.21 O=C(c1ccc(F)c(F)c1)C(O)c1ccc(F)c(F)c1 Homo sapiens CHEMBL893784 single protein format
CHEMBL397739 OBDepict O O F F F F Ki = 150.0 nM 282.19 O=C(C(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1 Homo sapiens CHEMBL893784 single protein format
CHEMBL373345 OBDepict O O N N Ki = 152.0 nM 212.21 O=C(C(=O)c1ccccn1)c1ccccn1 Homo sapiens CHEMBL827070 cell-based format
CHEMBL192410 OBDepict O O F F Ki = 167.0 nM 246.21 O=C(C(=O)c1ccc(F)cc1)c1ccc(F)cc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL395653 OBDepict O O Ki = 170.0 nM 182.18 O=C1C(=O)c2cccc3cccc1c23 Homo sapiens CHEMBL2341915 single protein format
CHEMBL242932 OBDepict O O F F F F F F Ki = 180.0 nM 346.23 O=C(C(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 Homo sapiens CHEMBL893784 single protein format
CHEMBL4060374 OBDepict F O O O Ki = 182.2 nM 268.24 O=C1C=C(Oc2ccc(F)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998953 cell-based format
CHEMBL1812855 OBDepict CH 3 O O CH 3 Ki = 189.0 nM 170.25 CCCCC(=O)C(=O)CCCC Homo sapiens CHEMBL1816213 single protein format
CHEMBL4868687 OBDepict CH 3 O O N O NH F F F H 3 C IC50 = 193.34 nM 288.23 COC(=O)/C(=NNc1ccc(C)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL2391135 OBDepict CH 3 O O O O Ki = 195.5 nM 280.28 COc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1 Homo sapiens CHEMBL3998953 cell-based format
CHEMBL2391134 OBDepict O O O Ki = 199.8 nM 250.25 O=C1C=C(Oc2ccccc2)c2ccccc2C1=O Homo sapiens CHEMBL3998953 cell-based format
CHEMBL365517 OBDepict O O + N O _ O + N O _ O Ki = 209.0 nM 300.23 O=C(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 Homo sapiens CHEMBL839684 single protein format
CHEMBL244632 OBDepict O OH F F F F F F Ki = 220.0 nM 348.24 O=C(c1cccc(C(F)(F)F)c1)C(O)c1cccc(C(F)(F)F)c1 Homo sapiens CHEMBL893784 single protein format
CHEMBL4849604 OBDepict CH 3 O HN N O O O F F F F F F F H 3 C IC50 = 230.09 nM 404.24 COC(=O)/C(=NNc1ccc(OC)cc1)C(=O)C(F)(F)C(F)(F)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL192592 OBDepict O O S S Br Br Ki = 237.0 nM 380.08 O=C(C(=O)c1ccc(Br)s1)c1ccc(Br)s1 Homo sapiens CHEMBL827070 cell-based format
CHEMBL395019 OBDepict O O F F F F F F Ki = 250.0 nM 346.23 O=C(C(=O)c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1 Homo sapiens CHEMBL893784 single protein format
CHEMBL242768 OBDepict F OH O F Ki = 250.0 nM 248.23 O=C(c1ccccc1F)C(O)c1ccccc1F Homo sapiens CHEMBL893784 single protein format
CHEMBL193180 OBDepict O O F F F F F F Ki = 259.0 nM 318.17 O=C(C(=O)c1cc(F)c(F)c(F)c1)c1cc(F)c(F)c(F)c1 Homo sapiens CHEMBL839684 single protein format
CHEMBL244427 OBDepict F F OH O F F Ki = 260.0 nM 284.21 O=C(c1cccc(F)c1F)C(O)c1cccc(F)c1F Homo sapiens CHEMBL893784 single protein format
CHEMBL1812852 OBDepict O O Br Ki = 267.0 nM 317.18 O=C(Cc1ccccc1)C(=O)C(Br)c1ccccc1 Homo sapiens CHEMBL1816213 single protein format
CHEMBL242287 OBDepict F F O O F F Ki = 270.0 nM 282.19 O=C(C(=O)c1ccc(F)cc1F)c1ccc(F)cc1F Homo sapiens CHEMBL893784 single protein format
CHEMBL4068175 OBDepict I N CH 3 O O Ki = 284.0 nM 389.19 CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(I)cc1 Homo sapiens CHEMBL3998953 cell-based format
CHEMBL187460 OBDepict O O O H CH 3 CH 3 CH 3 Ki = 290.0 nM 296.37 C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C Homo sapiens CHEMBL2341914 single protein format
CHEMBL1812851 OBDepict Br O O Br Ki = 334.0 nM 396.08 O=C(C(=O)C(Br)c1ccccc1)C(Br)c1ccccc1 Homo sapiens CHEMBL1816213 single protein format
CHEMBL4872772 OBDepict H 3 C O NH N O O O F F F CH 3 IC50 = 339.25 nM 304.22 COC(=O)/C(=NNc1ccc(OC)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821415 cell-based format
CHEMBL365392 OBDepict Cl O O Cl Ki = 353.0 nM 279.12 O=C(C(=O)c1ccccc1Cl)c1ccccc1Cl Homo sapiens CHEMBL839684 single protein format
CHEMBL4748399 OBDepict H 3 C N H 3 C O O OH CH 3 IC50 = 380.0 nM 337.42 CCN(CC)c1ccc2c(c1)C(=O)/C(=C/c1ccc(O)c(OC)c1)C2 Homo sapiens CHEMBL4711500 microsome format
CHEMBL195713 OBDepict F F F F F O O Cl Cl Cl Cl Cl Ki = 380.0 nM 472.41 O=C(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1c(F)c(F)c(F)c(F)c1F Homo sapiens CHEMBL839684 single protein format
CHEMBL244425 OBDepict F F O OH F F Ki = 390.0 nM 284.21 O=C(c1ccc(F)cc1F)C(O)c1ccc(F)cc1F Homo sapiens CHEMBL893784 single protein format