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P23141 | EST1_HUMAN | Liver carboxylesterase 1 (CES1)

3D structures mapped by conservation among orthologs

[ Domain: "alpha/beta-Hydrolases" // COesterase ]

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[ Domain: pdbs with more than 2 multi-domains ]

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[ 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
CHEMBL193228 OBDepict O O Br Br Ki = 0.029 nM 368.02 O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1 Homo sapiens CHEMBL829609 assay format
CHEMBL4290236 OBDepict O O O O CH 3 H 3 C CH 3 Ki = 0.328 nM 310.35 Cc1coc2c1c(=O)oc(=O)c1c3c(ccc12)C(C)(C)CCC3 Homo sapiens CHEMBL4269803 single protein format
CHEMBL4293626 OBDepict O O O O H CH 3 H 3 C CH 3 Ki = 0.417 nM 312.37 C[C@H]1COc2c1c(=O)oc(=O)c1c3c(ccc21)C(C)(C)CCC3 Homo sapiens CHEMBL4269803 single protein format
CHEMBL413727 OBDepict O F F F IC50 = 0.5 nM 244.26 O=C(CCCCCc1ccccc1)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL448922 OBDepict O N O N IC50 = 0.7 nM 258.32 O=C(CCCCCCc1ccccc1)c1ncno1 Homo sapiens CHEMBL970762 single protein format
CHEMBL1812859 OBDepict CH 3 O O CH 3 Ki = 0.84 nM 282.47 CCCCCCCCC(=O)C(=O)CCCCCCCC Homo sapiens CHEMBL1816212 assay format
CHEMBL91416 OBDepict O F F F IC50 = 1.0 nM 258.28 O=C(CCCCCCc1ccccc1)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL175854 OBDepict O N O N IC50 = 1.0 nM 294.35 O=C(CCCCCc1ccccc1)c1nc2ncccc2o1 Homo sapiens CHEMBL831110 single protein format
CHEMBL235503 OBDepict O O Ki = 1.5 nM 232.24 O=C1C(=O)c2c3ccccc3cc3cccc1c23 Homo sapiens CHEMBL900098 single protein format
CHEMBL192139 OBDepict O O Cl Cl Ki = 1.6 nM 279.12 O=C(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 Homo sapiens CHEMBL829609 assay format
CHEMBL93675 OBDepict CH 3 O F F F IC50 = 2.0 nM 196.21 CCCCCCCC(=O)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL1812864 OBDepict H 3 C O O Ki = 2.19 nM 218.3 CCCCCCC(=O)C(=O)c1ccccc1 Homo sapiens CHEMBL1816212 assay format
CHEMBL4282357 OBDepict H 3 C O O O O CH 3 Ki = 2.4 nM 292.29 Cc1cccc2c1ccc1c3occ(C)c3c(=O)oc(=O)c21 Homo sapiens CHEMBL4269803 single protein format
CHEMBL51931 OBDepict O O Ki = 2.5 nM 208.22 O=C1C(=O)c2ccccc2-c2ccccc21 Homo sapiens CHEMBL900098 single protein format
CHEMBL4849361 OBDepict CH 3 O O N O HN F F F CH 3 IC50 = 2.92 nM 302.25 CCOC(=O)/C(=NNc1ccc(C)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL367966 OBDepict O O N N IC50 = 3.0 nM 308.38 O=C(CCCCCCc1ccccc1)c1nc2ncccc2o1 Homo sapiens CHEMBL831110 single protein format
CHEMBL1812856 OBDepict CH 3 O O H 3 C Ki = 3.0 nM 198.31 CCCCCC(=O)C(=O)CCCCC Homo sapiens CHEMBL1816212 assay format
CHEMBL4285759 OBDepict O O O O H H 3 C CH 3 Ki = 3.6 nM 294.31 Cc1cccc2c1ccc1c3c(c(=O)oc(=O)c12)[C@@H](C)CO3 Homo sapiens CHEMBL4269803 single protein format
CHEMBL293277 OBDepict O F F F IC50 = 4.0 nM 174.12 O=C(c1ccccc1)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL4855755 OBDepict H 3 C O O N O NH F F F O CH 3 IC50 = 4.29 nM 318.25 CCOC(=O)/C(=NNc1ccc(OC)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL4101254 OBDepict CH 3 O O O Ki = 4.44 nM 264.28 Cc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1 Homo sapiens CHEMBL3998952 cell-based format
CHEMBL261172 OBDepict O N O IC50 = 4.5 nM 277.32 O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1 Homo sapiens CHEMBL949090 single protein format
CHEMBL4071772 OBDepict I O O O Ki = 4.7 nM 376.15 O=C1C=C(Oc2ccc(I)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998952 cell-based format
CHEMBL1812857 OBDepict CH 3 O O CH 3 Ki = 4.8 nM 226.36 CCCCCCC(=O)C(=O)CCCCCC Homo sapiens CHEMBL1816212 assay format
CHEMBL179760 OBDepict O O N N IC50 = 5.0 nM 322.41 O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1 Homo sapiens CHEMBL832566 single protein format
CHEMBL182199 OBDepict O N O N IC50 = 5.0 nM 336.44 O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1 Homo sapiens CHEMBL832566 single protein format
CHEMBL91417 OBDepict O F F F IC50 = 5.0 nM 272.31 O=C(CCCCCCCc1ccccc1)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL4853637 OBDepict CH 3 O O N O N H F F F H 3 C IC50 = 5.17 nM 302.25 CCOC(=O)/C(=NNc1cccc(C)c1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL192180 OBDepict Cl O O Ki = 5.4 nM 244.68 O=C(C(=O)c1ccc(Cl)cc1)c1ccccc1 Homo sapiens CHEMBL829609 assay format
CHEMBL273139 OBDepict CH 3 S O O O F F F IC50 = 5.4 nM 288.33 CCCCCCCCS(=O)(=O)CC(=O)C(F)(F)F Homo sapiens CHEMBL930031 single protein format
CHEMBL270373 OBDepict CH 3 + S _ O O F F F IC50 = 5.5 nM 272.33 CCCCCCCC[S+]([O-])CC(=O)C(F)(F)F Homo sapiens CHEMBL930031 single protein format
CHEMBL4853742 OBDepict CH 3 O O N O HN F F F IC50 = 6.1 nM 288.23 CCOC(=O)/C(=NNc1ccccc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL1812863 OBDepict CH 3 O O Ki = 6.65 nM 204.27 CCCCCC(=O)C(=O)c1ccccc1 Homo sapiens CHEMBL1816212 assay format
CHEMBL191847 OBDepict O O + N CH 3 O _ O Ki = 7.5 nM 269.26 Cc1ccc(C(=O)C(=O)c2ccccc2)cc1[N+](=O)[O-] Homo sapiens CHEMBL829609 assay format
CHEMBL1812858 OBDepict CH 3 O O H 3 C Ki = 7.6 nM 254.41 CCCCCCCC(=O)C(=O)CCCCCCC Homo sapiens CHEMBL1816212 assay format
CHEMBL362996 OBDepict O O O O Ki = 8.0 nM 342.35 O=C(C(=O)c1ccc(C(=O)C(=O)c2ccccc2)cc1)c1ccccc1 Homo sapiens CHEMBL828284 assay format
CHEMBL222752 OBDepict O N O N O O Ki = 8.0 nM 486.53 O=C1C(=O)N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc54)cc3)cc2)c2ccccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL90258 OBDepict CH 3 O F F F IC50 = 10.0 nM 224.27 CCCCCCCCCC(=O)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL469050 OBDepict O N N O IC50 = 10.0 nM 258.32 O=C(CCCCCCc1ccccc1)c1ncon1 Homo sapiens CHEMBL970762 single protein format
CHEMBL292454 OBDepict O F F F IC50 = 10.0 nM 188.15 O=C(Cc1ccccc1)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL361170 OBDepict O N O N N IC50 = 10.0 nM 335.41 O=C(CCCCCCc1ccccc1)c1nnc(-c2cccnc2)o1 Homo sapiens CHEMBL832566 single protein format
CHEMBL222644 OBDepict CH 3 N O O Ki = 10.0 nM 315.46 CCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL4090451 OBDepict CH 3 N CH 3 O O Ki = 11.1 nM 277.32 Cc1ccc(N(C)C2=CC(=O)C(=O)c3ccccc32)cc1 Homo sapiens CHEMBL3998952 cell-based format
CHEMBL4849436 OBDepict H 3 C O O N O HN F F F IC50 = 11.54 nM 274.2 COC(=O)/C(=NNc1ccccc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL4212576 OBDepict F O O Ki = 12.2 nM 230.24 O=C1C(=O)c2c(ccc3c2CCCC3)C=C1F Homo sapiens CHEMBL4197939 assay format
CHEMBL4098780 OBDepict Br O O O Ki = 14.3 nM 329.15 O=C1C=C(Oc2ccc(Br)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998952 cell-based format
CHEMBL4204853 OBDepict O O F CH 3 CH 3 Ki = 14.4 nM 258.29 CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C=C3F Homo sapiens CHEMBL4197939 assay format
CHEMBL4868014 OBDepict CH 3 O O N O HN F F F Br IC50 = 15.32 nM 367.12 CCOC(=O)/C(=NNc1ccc(Br)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL433282 OBDepict O O + N O _ O Ki = 15.9 nM 253.21 O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21 Homo sapiens CHEMBL900098 single protein format
CHEMBL272038 OBDepict N O N O O IC50 = 16.0 nM 318.33 N#Cc1cnc(C(=O)CCc2ccc(Oc3ccccc3)cc2)o1 Homo sapiens CHEMBL949090 single protein format
CHEMBL221512 OBDepict H 3 C N O O Ki = 16.0 nM 371.57 CCCCCCCCCCCCCCCCN1C(=O)C(=O)c2ccccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL4095556 OBDepict Br N CH 3 O O Ki = 16.1 nM 342.19 CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Br)cc1 Homo sapiens CHEMBL3998952 cell-based format
CHEMBL4868687 OBDepict CH 3 O O N O NH F F F H 3 C IC50 = 16.33 nM 288.23 COC(=O)/C(=NNc1ccc(C)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL2391135 OBDepict CH 3 O O O O Ki = 17.8 nM 280.28 COc1ccc(OC2=CC(=O)C(=O)c3ccccc32)cc1 Homo sapiens CHEMBL3998952 cell-based format
CHEMBL193140 OBDepict O O CH 3 CH 3 Ki = 18.8 nM 238.29 Cc1ccc(C(=O)C(=O)c2ccccc2)cc1C Homo sapiens CHEMBL829609 assay format
CHEMBL4082280 OBDepict Cl O O O Ki = 18.9 nM 284.7 O=C1C=C(Oc2ccc(Cl)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998952 cell-based format
CHEMBL4087100 OBDepict Cl N CH 3 O O Ki = 19.2 nM 297.74 CN(C1=CC(=O)C(=O)c2ccccc21)c1ccc(Cl)cc1 Homo sapiens CHEMBL3998952 cell-based format
CHEMBL366907 OBDepict O N O IC50 = 20.0 nM 293.37 O=C(CCCCCc1ccccc1)c1nc2ccccc2o1 Homo sapiens CHEMBL831110 single protein format
CHEMBL220125 OBDepict O N O IC50 = 20.0 nM 257.33 O=C(CCCCCCc1ccccc1)c1ncco1 Homo sapiens CHEMBL914371 single protein format
CHEMBL220770 OBDepict N O N O IC50 = 20.0 nM 282.34 N#Cc1cnc(C(=O)CCCCCCc2ccccc2)o1 Homo sapiens CHEMBL914371 single protein format
CHEMBL4872772 OBDepict H 3 C O NH N O O O F F F CH 3 IC50 = 21.31 nM 304.22 COC(=O)/C(=NNc1ccc(OC)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL4858186 OBDepict CH 3 O O N O HN F F F F IC50 = 22.31 nM 306.21 CCOC(=O)/C(=NNc1ccc(F)cc1)C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL117447 OBDepict O N O Ki = 23.0 nM 223.23 O=C1C(=O)N(c2ccccc2)c2ccccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL2391134 OBDepict O O O Ki = 23.8 nM 250.25 O=C1C=C(Oc2ccccc2)c2ccccc2C1=O Homo sapiens CHEMBL3998952 cell-based format
CHEMBL89506 OBDepict CH 3 S O F F F IC50 = 24.0 nM 256.33 CCCCCCCCSCC(=O)C(F)(F)F Homo sapiens CHEMBL931030 single protein format
CHEMBL4854298 OBDepict CH 3 O O N O HN F F F + N O _ O IC50 = 24.12 nM 333.22 CCOC(=O)/C(=NNc1ccccc1[N+](=O)[O-])C(=O)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL467796 OBDepict O N O N IC50 = 25.0 nM 258.32 O=C(CCCCCCc1ccccc1)c1nnco1 Homo sapiens CHEMBL970762 single protein format
CHEMBL376291 OBDepict Cl N O O Ki = 25.0 nM 271.7 O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL4206049 OBDepict O O H 3 C Ki = 25.1 nM 226.27 CC1=CC(=O)C(=O)c2c1ccc1c2CCCC1 Homo sapiens CHEMBL4197939 assay format
CHEMBL4211853 OBDepict O O F Ki = 25.9 nM 230.24 O=C1C=C(F)c2ccc3c(c2C1=O)CCCC3 Homo sapiens CHEMBL4197939 assay format
CHEMBL272111 OBDepict N O N O IC50 = 26.0 nM 302.33 N#Cc1cnc(C(=O)CCc2ccc(-c3ccccc3)cc2)o1 Homo sapiens CHEMBL949090 single protein format
CHEMBL1812862 OBDepict CH 3 O O Ki = 26.1 nM 190.24 CCCCC(=O)C(=O)c1ccccc1 Homo sapiens CHEMBL1816212 assay format
CHEMBL189886 OBDepict O O IC50 = 27.0 nM 210.23 O=C(C(=O)c1ccccc1)c1ccccc1 Homo sapiens CHEMBL930040 single protein format
CHEMBL462423 OBDepict N N O O IC50 = 30.0 nM 282.34 N#Cc1coc(C(=O)CCCCCCc2ccccc2)n1 Homo sapiens CHEMBL961602 single protein format
CHEMBL469198 OBDepict O O N N N IC50 = 30.0 nM 335.41 O=C(CCCCCCc1ccccc1)c1nc(-c2ccccn2)no1 Homo sapiens CHEMBL970762 single protein format
CHEMBL441735 OBDepict O N O O IC50 = 30.0 nM 293.32 O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncco1 Homo sapiens CHEMBL949090 single protein format
CHEMBL190672 OBDepict O O S S Br Br Ki = 30.0 nM 380.08 O=C(C(=O)c1cc(Br)cs1)c1cc(Br)cs1 Homo sapiens CHEMBL829851 cell-based format
CHEMBL180625 OBDepict O N O N N IC50 = 30.0 nM 335.41 O=C(CCCCCCc1ccccc1)c1nnc(-c2ccncc2)o1 Homo sapiens CHEMBL832566 single protein format
CHEMBL424976 OBDepict O N O N N IC50 = 30.0 nM 321.38 O=C(CCCCCc1ccccc1)c1nnc(-c2ccccn2)o1 Homo sapiens CHEMBL832566 single protein format
CHEMBL86668 OBDepict CH 3 O F F F IC50 = 30.0 nM 238.29 CCCCCCCCCCC(=O)C(F)(F)F Homo sapiens CHEMBL930031 single protein format
CHEMBL395653 OBDepict O O Ki = 31.0 nM 182.18 O=C1C(=O)c2cccc3cccc1c23 Homo sapiens CHEMBL900098 single protein format
CHEMBL375126 OBDepict O N O Cl Cl Ki = 31.0 nM 306.15 O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL4216102 OBDepict O O CH 3 CH 3 Ki = 31.9 nM 240.3 CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C=C3 Homo sapiens CHEMBL4197939 assay format
CHEMBL1242194 OBDepict O O H O H H H 3 C H H CH 3 H H CH 3 H H HO H OH H CH 3 IC50 = 34.0 nM 400.52 CC1=C[C@H]2[C@@H](O)[C@H](C)[C@@H](O)[C@@H]2[C@H]2[C@@H]3C4=C5O[C@](C)(CC[C@@H](OC4=O)[C@H]5C)[C@@H]3C[C@@H]12 Homo sapiens CHEMBL4355111 single protein format
CHEMBL395018 OBDepict O O F F F F Ki = 34.7 nM 282.19 O=C(C(=O)c1cccc(F)c1F)c1cccc(F)c1F Homo sapiens CHEMBL893785 single protein format
CHEMBL467817 OBDepict CH 3 O O N N O N O IC50 = 40.0 nM 393.44 COC(=O)c1cccc(-c2nnc(C(=O)CCCCCCc3ccccc3)o2)n1 Homo sapiens CHEMBL970762 single protein format
CHEMBL4206289 OBDepict F O O H 3 C CH 3 Ki = 42.0 nM 258.29 CC1(C)CCc2ccc3c(c2C1)C(=O)C(=O)C(F)=C3 Homo sapiens CHEMBL4197939 assay format
CHEMBL4207175 OBDepict CH 3 O O O H 3 C H 3 C Ki = 42.5 nM 270.33 COC1=Cc2ccc3c(c2C(=O)C1=O)CC(C)(C)CC3 Homo sapiens CHEMBL4197939 assay format
CHEMBL189886 OBDepict O O Ki = 45.1 nM 210.23 O=C(C(=O)c1ccccc1)c1ccccc1 Homo sapiens CHEMBL829851 cell-based format
CHEMBL4060374 OBDepict F O O O Ki = 45.3 nM 268.24 O=C1C=C(Oc2ccc(F)cc2)c2ccccc2C1=O Homo sapiens CHEMBL3998952 cell-based format
CHEMBL1812855 OBDepict CH 3 O O CH 3 Ki = 46.6 nM 170.25 CCCCC(=O)C(=O)CCCC Homo sapiens CHEMBL1816212 assay format
CHEMBL4853013 OBDepict CH 3 O O N O N H F F F F F H 3 C IC50 = 47.42 nM 352.26 CCOC(=O)/C(=NNc1ccc(C)cc1)C(=O)C(F)(F)C(F)(F)F Homo sapiens CHEMBL4821414 cell-based format
CHEMBL4217415 OBDepict F O O Ki = 48.7 nM 226.21 O=C1C(=O)c2c(ccc3ccccc23)C=C1F Homo sapiens CHEMBL4197939 assay format
CHEMBL90308 OBDepict CH 3 O F F F IC50 = 60.0 nM 252.32 CCCCCCCCCCCC(=O)C(F)(F)F Homo sapiens CHEMBL831110 single protein format
CHEMBL461544 OBDepict O O N F F F IC50 = 60.0 nM 325.33 O=C(CCCCCCc1ccccc1)c1nc(C(F)(F)F)co1 Homo sapiens CHEMBL961602 single protein format
CHEMBL225169 OBDepict CH 3 CH 2 N O O Br Ki = 66.0 nM 280.12 C=C(C)CN1C(=O)C(=O)c2cc(Br)ccc21 Homo sapiens CHEMBL918627 cell-based format
CHEMBL220449 OBDepict H 3 C O N O N CH 3 O N O IC50 = 70.0 nM 395.46 COc1cc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc(OC)n1 Homo sapiens CHEMBL914371 single protein format
CHEMBL235287 OBDepict O O Ki = 72.0 nM 222.33 O=C(C(=O)C1CCCCC1)C1CCCCC1 Homo sapiens CHEMBL900098 single protein format
CHEMBL193229 OBDepict O O F F F F Ki = 73.5 nM 282.19 O=C(C(=O)c1cc(F)cc(F)c1)c1cc(F)cc(F)c1 Homo sapiens CHEMBL828284 assay format
CHEMBL192241 OBDepict Br O O Ki = 77.6 nM 303.15 O=C(C(=O)c1ccc(CBr)cc1)c1ccccc1 Homo sapiens CHEMBL828284 assay format