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P08686 | CP21A_HUMAN | Steroid 21-hydroxylase (CYP21A2)

3D structures mapped by conservation among orthologs



[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL3922888 OBDepict Cl Cl O O N H N O N N S O O IC50 = 28.0 nM 593.53 O=S(=O)(C1CC1)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 Homo sapiens CHEMBL3868074 cell-based format
CHEMBL3894912 OBDepict Cl Cl O O N H N O N N S O O H 3 C CH 3 IC50 = 51.0 nM 595.55 CC(C)S(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 Homo sapiens CHEMBL3868074 cell-based format
CHEMBL4290805 OBDepict Cl Cl O O N H O N N IC50 = 68.0 nM 496.39 Clc1ccc([C@]2(Cn3ccnc3)OC[C@@H](OCc3ccc(-c4ccncc4)cc3)CO2)c(Cl)c1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4284756 OBDepict CH 3 O O HN NH O N Cl N N IC50 = 73.0 nM 522.05 CCOC(=O)CNC(=O)NC1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL3952032 OBDepict N S N O O N O H O O N Cl N Cl IC50 = 78.0 nM 592.51 N#CCS(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 Homo sapiens CHEMBL3868074 cell-based format
CHEMBL4279221 OBDepict Cl N N N N S O O H 3 C CH 3 IC50 = 85.0 nM 485.05 CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4291856 OBDepict CH 3 S N O O N O H O O N Cl N Cl IC50 = 130.0 nM 595.55 CCS(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4287787 OBDepict Cl N N N N S O O + N O _ O IC50 = 160.0 nM 564.07 O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4127656 OBDepict F N N N S O O H 3 C CH 3 IC50 = 190.0 nM 465.59 CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4289930 OBDepict Cl Cl O O N H O N N N O CH 3 IC50 = 208.0 nM 545.47 CC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4291002 OBDepict CH 3 O O HN N O N Cl N N IC50 = 250.0 nM 508.02 CCOC(=O)CNC(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL3913908 OBDepict CH 3 S N O O N O H O O N Cl N Cl IC50 = 271.0 nM 581.52 CCS(=O)(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 Homo sapiens CHEMBL3868074 cell-based format
CHEMBL4279727 OBDepict N N N Cl N N IC50 = 285.0 nM 494.04 N#Cc1cccc(CN2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4128368 OBDepict F N N N S O O F F F IC50 = 316.0 nM 491.51 O=S(=O)(N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1)C(F)(F)F Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4127385 OBDepict Cl N N N N S O O IC50 = 340.0 nM 483.04 O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4279058 OBDepict Cl O O N H O N N IC50 = 391.0 nM 461.95 Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(-c3ccncc3)cc2)CO1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4126996 OBDepict F N N N S O O IC50 = 393.0 nM 463.58 O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4128640 OBDepict Cl N N N S O O IC50 = 416.0 nM 480.03 O=S(=O)(C1CC1)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4129721 OBDepict F N N N O CH 3 IC50 = 430.0 nM 401.49 CC(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4288457 OBDepict F N N IC50 = 490.0 nM 354.43 Fc1cc(CCc2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4126284 OBDepict H 3 C S N O O N F N IC50 = 520.0 nM 451.57 CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4128449 OBDepict CH 3 S N O O N Cl N N IC50 = 540.0 nM 471.03 CCS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(Cn4ccnc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4127256 OBDepict Cl N N N S O O H 3 C CH 3 IC50 = 565.0 nM 482.05 CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4278076 OBDepict CH 3 O O N O N O H O O N Cl N IC50 = 570.0 nM 571.07 COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4279416 OBDepict Cl N N N N IC50 = 585.0 nM 433.0 Clc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(Cn2ccnc2)c1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4127378 OBDepict F N N N N S O O H 3 C CH 3 IC50 = 700.0 nM 468.6 CC(C)S(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(Cn4ccnc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4126429 OBDepict F N N N S O O CH 3 IC50 = 740.0 nM 437.54 CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(F)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4286910 OBDepict F N N N IC50 = 770.0 nM 413.54 Fc1cc(/C=C/c2ccc(N3CCN(CC4CC4)CC3)cc2)cc(-c2ccncc2)c1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4277054 OBDepict CH 3 O O N O N O H O O N Cl N IC50 = 800.0 nM 571.07 COCCOC(=O)N1CCN(c2ccc(CO[C@H]3CO[C@@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4281307 OBDepict O N N CH 3 H 3 C N O H O O N Cl N IC50 = 800.0 nM 540.06 CN(C)C(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccccc4Cl)OC3)cc2)CC1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4126014 OBDepict Cl N N N S O O CH 3 IC50 = 840.0 nM 454.0 CS(=O)(=O)N1CCN(c2ccc(/C=C/c3cc(Cl)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4283570 OBDepict F N N IC50 = 850.0 nM 352.41 Fc1cc(/C=C/c2ccc(-c3ccncc3)cc2)cc(-c2ccncc2)c1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4286761 OBDepict Cl O O N H O N N O IC50 = 960.0 nM 469.97 Clc1ccccc1[C@]1(Cn2ccnc2)OC[C@@H](OCc2ccc(N3CCOCC3)cc2)CO1 Homo sapiens CHEMBL4257192 cell-based format
CHEMBL4289268 OBDepict F N N N S O O H 3 C CH 3 IC50 = 1000.0 nM 467.61 CC(C)S(=O)(=O)N1CCN(c2ccc(CCc3cc(F)cc(-c4ccncc4)c3)cc2)CC1 Homo sapiens CHEMBL4257178 cell-based format
CHEMBL4127969 OBDepict F N N N N O N IC50 = 1000.0 nM 445.54 Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCCO4)CC3)cc2)cc(Cn2ccnc2)c1 Homo sapiens CHEMBL4257178 cell-based format