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O60218 | AK1BA_HUMAN | Aldo-keto reductase family 1 member B10 (AKR1B10)

3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // Aldo_ket_red ]

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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
CHEMBL4081954 OBDepict OH N H O O O OH Ki = 2.3 nM 339.35 O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020443 single protein format
CHEMBL1940400 OBDepict CH 3 O OH O O OH Ki = 2.6 nM 328.36 COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1 Homo sapiens CHEMBL1942327 assay format
CHEMBL1172665 OBDepict CH 3 O N O N H O OH N Ki = 2.7 nM 387.4 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1 Homo sapiens CHEMBL1174248 assay format
CHEMBL4089817 OBDepict F N H O O O OH IC50 = 3.5 nM 341.34 O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL4081954 OBDepict OH N H O O O OH IC50 = 4.2 nM 339.35 O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL2440417 OBDepict CH 3 O N O NH O OH IC50 = 4.7 nM 400.43 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL1172665 OBDepict CH 3 O N O N H O OH N IC50 = 6.0 nM 387.4 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1 Homo sapiens CHEMBL1174247 assay format
CHEMBL4060049 OBDepict HO O O N H O F IC50 = 6.0 nM 341.34 O=C(NCCCc1cccc(F)c1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL1940400 OBDepict CH 3 O OH O O OH IC50 = 6.2 nM 328.36 COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1 Homo sapiens CHEMBL1942331 assay format
CHEMBL4098452 OBDepict OH O O N H O OH IC50 = 6.4 nM 339.35 O=C(NCCCc1ccccc1O)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL2440422 OBDepict OH O N N H O N OH IC50 = 6.8 nM 373.37 O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=Nc1ccc(O)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL4062779 OBDepict CH 3 N H O O O OH IC50 = 7.0 nM 337.38 Cc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1 Homo sapiens CHEMBL4020427 single protein format
CHEMBL4089816 OBDepict CH 3 O N O NH O OH HO IC50 = 7.5 nM 444.49 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NCCCc2cccc(O)c2)cc1 Homo sapiens CHEMBL4020427 single protein format
CHEMBL2440423 OBDepict OH O N N H O N O OH IC50 = 7.6 nM 401.38 O=C(O)c1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL4068704 OBDepict HO O O N H O F F IC50 = 7.8 nM 359.33 O=C(NCCCc1cc(F)cc(F)c1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL4071421 OBDepict HO HN O O O OH IC50 = 8.3 nM 339.35 O=C(NCCCc1cccc(O)c1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL2440424 OBDepict OH O N N H O N H 3 C IC50 = 8.6 nM 371.4 Cc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL2440416 OBDepict OH HN O N O OH O CH 3 IC50 = 8.8 nM 368.39 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NCCCO)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL1940399 OBDepict CH 3 O OH O O OH IC50 = 9.0 nM 328.36 COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccccc1O Homo sapiens CHEMBL1942331 assay format
CHEMBL2440411 OBDepict CH 3 O N O NH O OH CH 3 H 3 C IC50 = 9.7 nM 352.39 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NC(C)C)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL2440414 OBDepict CH 3 O N O N H O OH IC50 = 11.0 nM 392.46 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NC2CCCCC2)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL2440415 OBDepict OH N H O N O OH O CH 3 IC50 = 11.0 nM 354.36 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NCCO)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL4084456 OBDepict CH 3 O NH O O O HO IC50 = 11.0 nM 353.37 COc1ccc(CCCNC(=O)c2cc3ccc(O)cc3oc2=O)cc1 Homo sapiens CHEMBL4020427 single protein format
CHEMBL4071420 OBDepict HO HN O O O OH IC50 = 11.0 nM 353.37 O=C(NCCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL436 OBDepict CH 3 O F F F N S CH 3 O OH IC50 = 11.6 nM 357.35 COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F Homo sapiens CHEMBL921548 single protein format
CHEMBL2440428 OBDepict HO O N N H O N IC50 = 12.0 nM 357.37 O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=Nc1ccccc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL1171546 OBDepict CH 3 O N O H 3 C O N H O HO N Ki = 12.0 nM 417.42 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1 Homo sapiens CHEMBL1174248 assay format
CHEMBL1940394 OBDepict CH 3 O OH O O IC50 = 13.0 nM 298.34 COc1cc(O)ccc1/C=C/C(=O)OCCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL2440426 OBDepict OH O N N H O N I IC50 = 13.0 nM 483.27 O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=Nc1ccc(I)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL2440427 OBDepict OH O N O N H O OH N IC50 = 13.0 nM 415.41 O=C(O)Cc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL1940396 OBDepict CH 3 O OH O O HO IC50 = 13.0 nM 314.34 COc1cc(O)ccc1/C=C/C(=O)OCCc1cccc(O)c1 Homo sapiens CHEMBL1942331 assay format
CHEMBL2440425 OBDepict OH O N N H O N Br IC50 = 14.0 nM 436.27 O=C(Nc1ccccn1)c1cc2ccc(O)cc2o/c1=Nc1ccc(Br)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL1940397 OBDepict CH 3 O OH O O HO IC50 = 14.0 nM 314.34 COc1cc(O)ccc1/C=C/C(=O)OCCc1ccc(O)cc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL1171546 OBDepict CH 3 O N O H 3 C O N H O HO N IC50 = 15.0 nM 417.42 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c(OC)c1 Homo sapiens CHEMBL1174247 assay format
CHEMBL270067 OBDepict OH O H 3 C H H CH 3 H H H CH 3 H H OH Ki = 15.0 nM 376.58 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C Homo sapiens CHEMBL2168780 assay format
CHEMBL2440413 OBDepict CH 3 O N O NH O OH CH 3 H 3 C IC50 = 16.0 nM 366.42 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NCC(C)C)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL1940398 OBDepict CH 3 O OH O O IC50 = 16.0 nM 312.37 COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL1169756 OBDepict CH 3 O N O CH 3 O N H O OH N Ki = 16.0 nM 417.42 COc1ccc(OC)c(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1 Homo sapiens CHEMBL1174248 assay format
CHEMBL1940395 OBDepict CH 3 O OH O O OH IC50 = 17.0 nM 314.34 COc1cc(O)ccc1/C=C/C(=O)OCCc1ccccc1O Homo sapiens CHEMBL1942331 assay format
CHEMBL2440412 OBDepict H 3 C NH O N O OH O CH 3 IC50 = 18.0 nM 366.42 CCCCNC(=O)c1cc2ccc(O)cc2o/c1=Nc1ccc(OC)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL3318218 OBDepict HO HN O O O OH IC50 = 20.0 nM 325.32 O=C(NCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020427 single protein format
CHEMBL1940393 OBDepict O O OH IC50 = 21.0 nM 282.34 O=C(/C=C/c1ccc(O)cc1)OCCCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL1169756 OBDepict CH 3 O N O CH 3 O N H O OH N IC50 = 22.0 nM 417.42 COc1ccc(OC)c(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2ccccn2)c1 Homo sapiens CHEMBL1174247 assay format
CHEMBL1940401 OBDepict CH 3 O OH O O OH IC50 = 23.0 nM 328.36 COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccc(O)cc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL1169757 OBDepict CH 3 O O N CH 3 O N H O OH N CH 3 Ki = 24.0 nM 431.45 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1OC Homo sapiens CHEMBL1174248 assay format
CHEMBL270067 OBDepict OH O H 3 C H H CH 3 H H H CH 3 H H OH IC50 = 27.0 nM 376.58 C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C Homo sapiens CHEMBL4020464 cell-based format
CHEMBL1169757 OBDepict CH 3 O O N CH 3 O N H O OH N CH 3 IC50 = 36.0 nM 431.45 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)Nc2cccc(C)n2)cc1OC Homo sapiens CHEMBL1174247 assay format
CHEMBL319244 OBDepict O O OH OH Ki = 46.0 nM 284.31 O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1 Homo sapiens CHEMBL1942328 assay format
CHEMBL436 OBDepict CH 3 O F F F N S CH 3 O OH Ki = 50.0 nM 357.35 COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F Homo sapiens CHEMBL2168780 assay format
CHEMBL2440417 OBDepict CH 3 O N O NH O OH Ki = 51.0 nM 400.43 COc1ccc(/N=c2oc3cc(O)ccc3cc2C(=O)NCc2ccccc2)cc1 Homo sapiens CHEMBL2444352 assay format
CHEMBL105350 OBDepict O O HO OH IC50 = 60.0 nM 308.33 O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1 Homo sapiens CHEMBL4020462 single protein format
CHEMBL1940390 OBDepict O O OH IC50 = 69.0 nM 268.31 O=C(/C=C/c1ccc(O)cc1)OCCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL319244 OBDepict O O OH OH IC50 = 80.0 nM 284.31 O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL168 OBDepict OH O H H 3 C H 3 C CH 3 CH 3 H H 3 C H CH 3 CH 3 H OH IC50 = 90.0 nM 456.71 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 Homo sapiens CHEMBL2168780 assay format
CHEMBL249447 OBDepict O O H H HO OH H O O OH OH O OH OH OH IC50 = 130.0 nM 516.46 O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O Homo sapiens CHEMBL1942331 assay format
CHEMBL1095574 OBDepict O O OH IC50 = 130.0 nM 254.28 O=C(/C=C/c1ccc(O)cc1)OCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL133714 OBDepict O O OH OH IC50 = 210.0 nM 270.28 O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1 Homo sapiens CHEMBL1942331 assay format
CHEMBL249448 OBDepict O O H H OH H O HO O HO O HO HO HO HO IC50 = 240.0 nM 516.46 O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 Homo sapiens CHEMBL1942331 assay format
CHEMBL1946962 OBDepict OH O N S N F F Br IC50 = 280.0 nM 465.32 O=C(O)Cn1c2c(c3cc(F)ccc31)CCN(Cc1ccc(Br)cc1F)C2=S Homo sapiens CHEMBL1948101 cell-based format
CHEMBL2440420 OBDepict CH 3 O N O N H O OH N IC50 = 290.0 nM 387.39 COc1ccc(/N=c2oc3cccc(O)c3cc2C(=O)Nc2ccccn2)cc1 Homo sapiens CHEMBL2444357 assay format
CHEMBL56337 OBDepict CH 3 S O N S O OH IC50 = 330.0 nM 319.41 CC(/C=C1SC(=S)N(CC(=O)O)C1=O)=Cc1ccccc1 Homo sapiens CHEMBL1174247 assay format
CHEMBL1944860 OBDepict HO O N S N F F IC50 = 400.0 nM 400.45 O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(CCc1ccccc1)C2=S Homo sapiens CHEMBL1948101 cell-based format
CHEMBL1944858 OBDepict HO O N S N F F IC50 = 480.0 nM 386.42 O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S Homo sapiens CHEMBL1948101 cell-based format
CHEMBL10372 OBDepict OH O N N O N S F F F IC50 = 620.0 nM 419.38 O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12 Homo sapiens CHEMBL1174247 assay format
CHEMBL201515 OBDepict HO O H CH 3 CH 3 H 3 C CH 3 H CH 3 H H 3 C H 3 C H OH H HO IC50 = 630.0 nM 472.71 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 Homo sapiens CHEMBL2168780 assay format
CHEMBL168 OBDepict OH O H H 3 C H 3 C CH 3 CH 3 H H 3 C H CH 3 CH 3 H OH Ki = 660.0 nM 456.71 CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 Homo sapiens CHEMBL2169002 assay format
CHEMBL1944852 OBDepict Br F N S N O OH IC50 = 680.0 nM 447.33 O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1F)C2=S Homo sapiens CHEMBL1948101 cell-based format
CHEMBL273910 OBDepict O NH O O N O F F Br IC50 = 740.0 nM 449.21 O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12 Homo sapiens CHEMBL1174247 assay format
CHEMBL23588 OBDepict OH O N H F F F IC50 = 760.0 nM 281.23 O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 Homo sapiens CHEMBL3421434 assay format
CHEMBL4082424 OBDepict OH OH H H HO H H HO H CH 3 IC50 = 830.0 nM 324.46 C[C@@]12CCC[C@H]1[C@@H]1C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(CO)[C@H]1CC2 Homo sapiens CHEMBL4020466 assay format
CHEMBL1946964 OBDepict Br N S N O OH IC50 = 850.0 nM 429.34 O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S Homo sapiens CHEMBL1948101 cell-based format
CHEMBL1940391 OBDepict CH 3 O CH 3 O HO IC50 = 920.0 nM 206.24 CC(C)OC(=O)/C=C/c1ccc(O)cc1 Homo sapiens CHEMBL1942331 assay format