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Q04828 | AK1C1_HUMAN | Aldo-keto reductase family 1 member C1 (AKR1C1)

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
CHEMBL1275703 OBDepict Cl OH O OH Ki = 0.86 nM 248.66 O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O Homo sapiens CHEMBL1285646 single protein format
CHEMBL1275704 OBDepict CH 3 Cl OH O OH Ki = 1.3 nM 262.69 Cc1cccc(-c2cc(Cl)c(O)c(C(=O)O)c2)c1 Homo sapiens CHEMBL1285646 single protein format
CHEMBL1275725 OBDepict F OH O OH Ki = 1.3 nM 232.21 O=C(O)c1cc(-c2ccccc2)cc(F)c1O Homo sapiens CHEMBL1285646 single protein format
CHEMBL1277648 OBDepict CH 3 CH 3 Cl HO O HO Ki = 2.0 nM 304.77 CC(C)Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285646 single protein format
CHEMBL1277647 OBDepict CH 3 Cl HO O HO Ki = 2.1 nM 304.77 CCCCc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285646 single protein format
CHEMBL1275723 OBDepict CH 3 Cl HO O HO Ki = 2.6 nM 262.69 Cc1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285646 single protein format
CHEMBL387536 OBDepict Br OH O OH Ki = 4.0 nM 293.12 O=C(O)c1cc(-c2ccccc2)cc(Br)c1O Homo sapiens CHEMBL980733 assay format
CHEMBL449129 OBDepict Cl Cl OH O OH IC50 = 6.0 nM 207.01 O=C(O)c1cc(Cl)cc(Cl)c1O Homo sapiens CHEMBL980737 single protein format
CHEMBL447448 OBDepict Br Br OH O OH Ki = 9.0 nM 295.91 O=C(O)c1cc(Br)cc(Br)c1O Homo sapiens CHEMBL980733 assay format
CHEMBL2323507 OBDepict H 3 C O N H 3 C O O OH Cl IC50 = 17.73 nM 371.82 COc1ccc2c(c1)c(C)c(CCC(=O)O)n2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888492 single protein format
CHEMBL1277741 OBDepict Cl OH O OH O F F F Ki = 29.0 nM 332.66 O=C(O)c1cc(-c2ccc(OC(F)(F)F)cc2)cc(Cl)c1O Homo sapiens CHEMBL1285646 single protein format
CHEMBL2323508 OBDepict CH 3 N O O O HO CH 3 Cl IC50 = 30.71 nM 385.85 CCc1c(CCC(=O)O)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12 Homo sapiens CHEMBL3888492 single protein format
CHEMBL388590 OBDepict CH 3 O O Br Br HO IC50 = 48.0 nM 424.09 CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1 Homo sapiens CHEMBL980737 single protein format
CHEMBL1275724 OBDepict Cl OH O OH Ki = 64.0 nM 272.69 O=C(O)c1cc(C#Cc2ccccc2)cc(Cl)c1O Homo sapiens CHEMBL1285646 single protein format
CHEMBL2323522 OBDepict H 3 C O N O O OH Cl IC50 = 76.25 nM 383.83 COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CCC(C(=O)O)C1 Homo sapiens CHEMBL3888492 single protein format
CHEMBL449129 OBDepict Cl Cl OH O OH Ki = 85.0 nM 207.01 O=C(O)c1cc(Cl)cc(Cl)c1O Homo sapiens CHEMBL988252 assay format
CHEMBL1277740 OBDepict Cl HO O OH CH 3 H 3 C CH 3 Ki = 96.0 nM 304.77 CC(C)(C)c1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285646 single protein format
CHEMBL1275703 OBDepict Cl OH O OH IC50 = 100.0 nM 248.66 O=C(O)c1cc(-c2ccccc2)cc(Cl)c1O Homo sapiens CHEMBL1285655 cell-based format
CHEMBL2323472 OBDepict Cl N O CH 3 O HO O H 3 C IC50 = 100.0 nM 371.82 COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(CCl)cc1 Homo sapiens CHEMBL3888492 single protein format
CHEMBL2323511 OBDepict CH 3 O N H 3 C O HN O S Cl O O H 3 C IC50 = 100.0 nM 448.93 COc1ccc2c(c1)c(C)c(CCC(=O)NS(C)(=O)=O)n2C(=O)c1ccc(Cl)cc1 Homo sapiens CHEMBL3888492 single protein format
CHEMBL331146 OBDepict Br O OH HO Ki = 140.0 nM 293.12 O=C(O)c1cc(Br)cc(-c2ccccc2)c1O Homo sapiens CHEMBL980733 assay format
CHEMBL1275725 OBDepict F OH O OH IC50 = 300.0 nM 232.21 O=C(O)c1cc(-c2ccccc2)cc(F)c1O Homo sapiens CHEMBL1285655 cell-based format
CHEMBL1277646 OBDepict CH 3 O CH 3 Cl HO O HO Ki = 340.0 nM 306.75 COC(C)c1ccc(-c2cc(Cl)c(O)c(C(=O)O)c2)cc1 Homo sapiens CHEMBL1285646 single protein format
CHEMBL4293881 OBDepict H 3 C N N H O N NH 2 O + N H 3 C HO O _ O IC50 = 411.0 nM 371.35 CCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4291554 OBDepict N H 2 N O N N H O + N CH 3 OH O _ O IC50 = 433.0 nM 425.45 COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCC4)c32)cc([N+](=O)[O-])c1O Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4287291 OBDepict N NH 2 O N N H O + N CH 3 OH O _ O IC50 = 443.0 nM 439.47 COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC4CCCCC4)c32)cc([N+](=O)[O-])c1O Homo sapiens CHEMBL4265758 cell-based format
CHEMBL387536 OBDepict Br OH O OH IC50 = 460.0 nM 293.12 O=C(O)c1cc(-c2ccccc2)cc(Br)c1O Homo sapiens CHEMBL968790 assay format
CHEMBL4294478 OBDepict H 3 C N N CH 3 O N NH 2 O + N H 3 C HO O _ O IC50 = 462.0 nM 385.38 CCCc1nn(C)c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4294539 OBDepict N NH 2 O N CH 3 N H O + N CH 3 OH O _ O IC50 = 487.0 nM 343.3 COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc([N+](=O)[O-])c1O Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4290064 OBDepict CH 3 N N H O N NH 2 O + N CH 3 HO O _ O IC50 = 531.0 nM 399.41 CCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4282842 OBDepict H 3 C N N H O N NH 2 O + N CH 3 HO O _ O IC50 = 534.0 nM 413.43 CCCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4287863 OBDepict CH 3 N N H O N NH 2 + N OH O _ O IC50 = 661.0 nM 341.33 CCCc1n[nH]c2c1C(c1ccc(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL717 OBDepict O CH 3 H H 3 C H H H CH 3 O O CH 3 O CH 3 IC50 = 700.0 nM 386.53 CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C Homo sapiens CHEMBL3888225 assay format
CHEMBL2172064 OBDepict HO O N S O O IC50 = 730.0 nM 421.52 O=C(O)C1CCCN(S(=O)(=O)c2ccc(-c3cccc(-c4ccccc4)c3)cc2)C1 Homo sapiens CHEMBL2175095 cell-based format
CHEMBL2172091 OBDepict OH O S N O O Cl IC50 = 740.0 nM 351.81 O=C(O)c1cccc(S(=O)(=O)N2CCc3cccc(Cl)c3C2)c1 Homo sapiens CHEMBL2175095 cell-based format
CHEMBL509 OBDepict HO O N H Cl Cl CH 3 IC50 = 740.0 nM 296.15 Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4286627 OBDepict N NH 2 O N N H O + N H 3 C H 3 C HO O _ O IC50 = 790.0 nM 357.33 CCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4295234 OBDepict N H 2 N O N N H O + N CH 3 OH O _ O IC50 = 801.0 nM 447.45 COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCCc4ccccc4)c32)cc([N+](=O)[O-])c1O Homo sapiens CHEMBL4265758 cell-based format
CHEMBL686 OBDepict HO O N H CH 3 CH 3 Ki = 810.0 nM 241.29 Cc1cccc(Nc2ccccc2C(=O)O)c1C Homo sapiens CHEMBL2175578 single protein format
CHEMBL4279383 OBDepict H 3 C N N H O N NH 2 O + N H 3 C HO O _ O IC50 = 810.0 nM 385.38 CCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2 Homo sapiens CHEMBL4265758 cell-based format
CHEMBL2172108 OBDepict Br S N O O O OH IC50 = 830.0 nM 380.22 O=C(O)c1cn(S(=O)(=O)c2ccc(Br)cc2)c2ccccc12 Homo sapiens CHEMBL2175095 cell-based format
CHEMBL4280914 OBDepict N NH 2 O N N H O + N CH 3 OH O _ O H 3 C H 3 C CH 3 IC50 = 844.0 nM 399.41 COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CC(C)(C)C)c32)cc([N+](=O)[O-])c1O Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4286233 OBDepict N NH 2 O N N H O + N CH 3 OH O _ O H 3 C H 3 C IC50 = 870.0 nM 399.41 COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC(C)C)c32)cc([N+](=O)[O-])c1O Homo sapiens CHEMBL4265758 cell-based format
CHEMBL4081954 OBDepict OH N H O O O OH IC50 = 950.0 nM 339.35 O=C(NCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O Homo sapiens CHEMBL4020432 single protein format
CHEMBL23588 OBDepict OH O N H F F F IC50 = 980.0 nM 281.23 O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 Homo sapiens CHEMBL3888225 assay format