Reaction Details Report a problem with these data
Target
Steroid 17-alpha-hydroxylase/17,20 lyase
Ligand
BDBM8610
Substrate
BDBM8903
Meas. Tech.
CYP17 Inhibition Assay
pH
7.4±n/a
Temperature
310.15±n/a K
IC50
2780±n/a nM
Citation
 Pinto-Bazurco Mendieta, MA; Negri, M; Jagusch, C; Müller-Vieira, U; Lauterbach, T; Hartmann, RW Synthesis, biological evaluation, and molecular modeling of abiraterone analogues: novel CYP17 inhibitors for the treatment of prostate cancer. J Med Chem 51:5009-18 (2008) [PubMed]  Article 
Target
Name:
Steroid 17-alpha-hydroxylase/17,20 lyase
Synonyms:
CP17A_HUMAN | CYP17 | CYP17A1 | CYPXVII | Cytochrome P450 17A1 | Cytochrome P450 C17 (CYP17 ) | Cytochrome P450 C17 (CYP17) | Cytochrome P450 CYP17 | Cytochrome P450-C17 | Cytochrome P450-C17 (CYP17) | P450-C17 | S17AH | Steroid 17-alpha-Monooxygenase (CYP17) | Steroid 17-alpha-hydroxylase/17,20 lyase | Steroid 17-alpha-monooxygenase | cytochrome P450 monooxygenase 17 alpha hydroxylase/17,20-lyase (CYP17)
Type:
Enzyme
Mol. Mass.:
57382.42
Organism:
Homo sapiens (Human)
Description:
E.coli expressing human CYP17
Residue:
508
Sequence:
MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST
  
Inhibitor
Name:
BDBM8610
Synonyms:
1-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one | 24F2-1,25(OH)D3 | CHEMBL75 | KTZ | Ketoconazole | Ketoconazole (k) | US9138393, Ketoconozole | US9144538, Ketoconozole
Type:
Small organic molecule
Emp. Form.:
C26H28Cl2N4O4
Mol. Mass.:
531.431
SMILES:
[H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM8903
Synonyms:
(1S,2R,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one | CHEMBL103 | progesterone
Type:
Steroid
Emp. Form.:
C21H30O2
Mol. Mass.:
314.4617
SMILES:
[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20|
Structure:
Search PDB for entries with ligand similarity: