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P52895 | AK1C2_HUMAN | Aldo-keto reductase family 1 member C2 (AKR1C2)

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
CHEMBL1275725 OBDepict F OH O OH Ki = 1.5 nM 232.21 O=C(O)c1cc(-c2ccccc2)cc(F)c1O Homo sapiens CHEMBL1285651 single protein format
CHEMBL1277647 OBDepict CH 3 Cl HO O HO Ki = 14.0 nM 304.77 CCCCc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285651 single protein format
CHEMBL2323507 OBDepict H 3 C O N H 3 C O O OH Cl IC50 = 14.5 nM 371.82 COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL1275704 OBDepict CH 3 Cl OH O OH Ki = 17.0 nM 262.69 Cc1cccc(-c2cc(Cl)c(O)c(C(=O)O)c2)c1 Homo sapiens CHEMBL1285651 single protein format
CHEMBL1275703 OBDepict Cl OH O OH Ki = 21.0 nM 248.66 O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O Homo sapiens CHEMBL1285651 single protein format
CHEMBL1277741 OBDepict Cl OH O OH O F F F Ki = 26.0 nM 332.66 O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(Cl)c1O Homo sapiens CHEMBL1285651 single protein format
CHEMBL1277648 OBDepict CH 3 CH 3 Cl HO O HO Ki = 29.0 nM 304.77 CC(C)Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285651 single protein format
CHEMBL2323474 OBDepict CH 3 O N H 3 C O O OH F F F IC50 = 35.73 nM 391.35 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C(F)(F)F)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL2323472 OBDepict Cl N O CH 3 O HO O H 3 C IC50 = 40.74 nM 371.82 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL2323508 OBDepict CH 3 N O O O HO CH 3 Cl IC50 = 49.57 nM 385.85 CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 Homo sapiens CHEMBL3888493 single protein format
CHEMBL2323490 OBDepict H 3 C O N O N H O S O O F F F Cl IC50 = 50.13 nM 474.84 COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)cn2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL2323522 OBDepict H 3 C O N O O OH Cl IC50 = 53.5 nM 383.83 COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL179587 OBDepict H 3 C O N CH 3 O O OH CH 3 IC50 = 54.5 nM 337.38 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(C)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL178687 OBDepict CH 3 O N H 3 C O O HO Cl IC50 = 57.0 nM 371.82 COc1ccc2c(c1)c(CCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL1275723 OBDepict CH 3 Cl HO O HO Ki = 63.0 nM 262.69 Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285651 single protein format
CHEMBL449129 OBDepict Cl Cl OH O OH Ki = 70.0 nM 207.01 O=C(O)c1cc(Cl)cc(Cl)c1O Homo sapiens CHEMBL988256 single protein format
CHEMBL2323481 OBDepict H 3 C O N CH 3 O N H O S O O F F F Cl IC50 = 81.0 nM 488.87 COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)C(F)(F)F)c(C)n2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL447448 OBDepict Br Br OH O OH Ki = 82.0 nM 295.91 O=C(O)c1cc(Br)cc(Br)c1O Homo sapiens CHEMBL980734 assay format
CHEMBL387536 OBDepict Br OH O OH Ki = 87.0 nM 293.12 O=C(O)c1cc(-c2ccccc2)cc(Br)c1O Homo sapiens CHEMBL980734 assay format
CHEMBL2323511 OBDepict CH 3 O N H 3 C O HN O S Cl O O H 3 C IC50 = 93.0 nM 448.93 COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL503179 OBDepict H 3 C O N O O OH Cl IC50 = 100.0 nM 343.77 COc1ccc2c(c1)c(CC(=O)O)cn2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888493 single protein format
CHEMBL22815 OBDepict Cl N H O OH IC50 = 150.0 nM 247.68 O=C(O)c1ccccc1Nc1cccc(Cl)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL3623738 OBDepict HO O N H S F F F F F IC50 = 150.0 nM 339.29 O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1 Homo sapiens CHEMBL3626241 single protein format
CHEMBL1275724 OBDepict Cl OH O OH Ki = 168.0 nM 272.69 O=C(O)c1cc(C#Cc2ccccc2)cc(Cl)c1O Homo sapiens CHEMBL1285651 single protein format
CHEMBL2043318 OBDepict CH 3 O N H O OH + N O _ O IC50 = 190.0 nM 288.26 COc1ccc(C(=O)O)c(Nc2ccc([N+](=O)[O-])cc2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043313 OBDepict CH 3 O N H O OH + N O _ O IC50 = 190.0 nM 288.26 COc1ccc(C(=O)O)c(Nc2cccc([N+](=O)[O-])c2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL686 OBDepict HO O N H CH 3 CH 3 Ki = 220.0 nM 241.29 Cc1cccc(Nc2ccccc2C(=O)O)c1C Homo sapiens CHEMBL2175577 single protein format
CHEMBL2043310 OBDepict CH 3 O N H O OH F F F IC50 = 220.0 nM 311.26 COc1ccc(C(=O)O)c(Nc2cccc(C(F)(F)F)c2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043319 OBDepict CH 3 O N H O OH O CH 3 IC50 = 270.0 nM 285.3 COc1ccc(C(=O)O)c(Nc2ccc(C(C)=O)cc2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL3623735 OBDepict OH O N H S F F F F F IC50 = 270.0 nM 339.29 O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1 Homo sapiens CHEMBL3626241 single protein format
CHEMBL1574420 OBDepict _ O + N O N H O OH IC50 = 280.0 nM 258.23 O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])cc1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043314 OBDepict CH 3 O N H O OH Cl IC50 = 280.0 nM 277.71 COc1ccc(C(=O)O)c(Nc2cccc(Cl)c2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043320 OBDepict H 3 C O N H O HO Cl IC50 = 290.0 nM 277.71 COc1ccc(C(=O)O)c(Nc2ccc(Cl)cc2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL23588 OBDepict OH O N H F F F IC50 = 370.0 nM 281.23 O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 Homo sapiens CHEMBL1687513 single protein format
CHEMBL23479 OBDepict CH 3 N H O OH IC50 = 380.0 nM 227.26 Cc1cccc(Nc2ccccc2C(=O)O)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043302 OBDepict CH 3 O N H O HO IC50 = 400.0 nM 255.27 CC(=O)c1ccc(Nc2ccccc2C(=O)O)cc1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043303 OBDepict Cl N H O OH IC50 = 410.0 nM 247.68 O=C(O)c1ccccc1Nc1ccc(Cl)cc1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL23832 OBDepict HO O N H IC50 = 440.0 nM 213.24 O=C(O)c1ccccc1Nc1ccccc1 Homo sapiens CHEMBL1687513 single protein format
CHEMBL1277740 OBDepict Cl HO O OH CH 3 H 3 C CH 3 Ki = 470.0 nM 304.77 CC(C)(C)c1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285651 single protein format
CHEMBL2041001 OBDepict Br N H O HO O CH 3 IC50 = 490.0 nM 334.17 CC(=O)c1ccc(Nc2ccc(Br)cc2)c(C(=O)O)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043300 OBDepict _ O + N O N H O OH IC50 = 510.0 nM 258.23 O=C(O)c1ccccc1Nc1cccc([N+](=O)[O-])c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043321 OBDepict H 3 C O N H O HO Br IC50 = 540.0 nM 322.16 COc1ccc(C(=O)O)c(Nc2ccc(Br)cc2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL4089817 OBDepict F N H O O O OH IC50 = 610.0 nM 341.34 O=C(NCCCc1ccc(F)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020433 single protein format
CHEMBL2040884 OBDepict CH 3 O N H O OH H 3 C CH 3 H 3 C IC50 = 700.0 nM 299.37 COc1ccc(C(=O)O)c(Nc2ccc(C(C)(C)C)cc2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL1596993 OBDepict CH 3 O N H O OH IC50 = 700.0 nM 243.26 COc1ccc(Nc2ccccc2C(=O)O)cc1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043316 OBDepict CH 3 O N H O OH H 3 C IC50 = 870.0 nM 257.29 COc1ccc(C(=O)O)c(Nc2cccc(C)c2)c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2041002 OBDepict CH 3 O N H O HO O CH 3 IC50 = 910.0 nM 285.3 COc1ccc(Nc2ccc(C(C)=O)cc2C(=O)O)cc1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043322 OBDepict CH 3 O N H O O HO H 3 C IC50 = 910.0 nM 273.29 COc1ccc(Nc2cc(OC)ccc2C(=O)O)cc1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL2043307 OBDepict CH 3 O + N N H O _ O O OH IC50 = 920.0 nM 288.26 COc1ccc(Nc2ccccc2C(=O)O)c([N+](=O)[O-])c1 Homo sapiens CHEMBL2046256 single protein format
CHEMBL4081954 OBDepict OH N H O O O OH IC50 = 970.0 nM 339.35 O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020433 single protein format
CHEMBL2040851 OBDepict CH 3 O N H O OH O OH IC50 = 980.0 nM 287.27 COc1ccc(C(=O)O)c(Nc2ccc(C(=O)O)cc2)c1 Homo sapiens CHEMBL2046256 single protein format