Reaction Details Report a problem with these data
Target
Steroid 17-alpha-hydroxylase/17,20 lyase
Ligand
BDBM151585
Substrate
Progesterone
Meas. Tech.
CYP17 Inhibition Assay
pH
7.4000±n/a
Temperature
310.1500±n/a K
IC50
80.5±n/a nM
Comments
extracted
Citation
 Hartmann, R; Voets, M; Müller-Vieira, U Selective inhibitors of human corticosteroid synthases US Patent  US9271963 Publication Date 3/1/2016 
Target
Name:
Steroid 17-alpha-hydroxylase/17,20 lyase
Synonyms:
Steroid 17-alpha-monooxygenase | Cytochrome P450 C17 (CYP17 ) | P450-C17 | Cytochrome P450-C17 (CYP17) | CYPXVII | Cytochrome P450 CYP17 | cytochrome P450 monooxygenase 17 alpha hydroxylase/17,20-lyase (CYP17) | Cytochrome P450 C17 (CYP17) | Cytochrome P450-C17 | Steroid 17-alpha-Monooxygenase (CYP17) | Steroid 17-alpha-hydroxylase/17,20 lyase | CP17A_HUMAN | CYP17A1 | CYP17 | S17AH | Cytochrome P450 17A1
Type:
Enzyme
Mol. Mass.:
57382.42
Organism:
Human
Description:
E.coli expressing human CYP17
Residue:
508
Sequence:
MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST
  
Inhibitor
Name:
BDBM151585
Synonyms:
US8987315, Ketoconazole | US9180183, Ketoconazole | US9271963, Ketoconazole | US9394290, KTZ (ketoconazole) | US9963439, Ketoconazole | US11739089, Compound Ketoconazole
Type:
Small organic molecule
Emp. Form.:
n/a
Mol. Mass.:
n/a
SMILES:
CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@@H]3CO[C@@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
Progesterone receptor
Synonyms:
PR | Nuclear receptor subfamily 3 group C member 3 | progesterone | PRGR_HUMAN | PGR | NR3C3
Type:
Protein
Mol. Mass.:
98979.52
Organism:
Human
Description:
P06401
Residue:
933
Sequence:
MTELKAKGPRAPHVAGGPPSPEVGSPLLCRPAAGPFPGSQTSDTLPEVSAIPISLDGLLFPRPCQGQDPSDEKTQDQQSLSDVEGAYSRAEATRGAGGSSSSPPEKDSGLLDSVLDTLLAPSGPGQSQPSPPACEVTSSWCLFGPELPEDPPAAPATQRVLSPLMSRSGCKVGDSSGTAAAHKVLPRGLSPARQLLLPASESPHWSGAPVKPSPQAAAVEVEEEDGSESEESAGPLLKGKPRALGGAAAGGGAAAVPPGAAAGGVALVPKEDSRFSAPRVALVEQDAPMAPGRSPLATTVMDFIHVPILPLNHALLAARTRQLLEDESYDGGAGAASAFAPPRSSPCASSTPVAVGDFPDCAYPPDAEPKDDAYPLYSDFQPPALKIKEEEEGAEASARSPRSYLVAGANPAAFPDFPLGPPPPLPPRATPSRPGEAAVTAAPASASVSSASSSGSTLECILYKAEGAPPQQGPFAPPPCKAPGASGCLLPRDGLPSTSASAAAAGAAPALYPALGLNGLPQLGYQAAVLKEGLPQVYPPYLNYLRPDSEASQSPQYSFESLPQKICLICGDEASGCHYGVLTCGSCKVFFKRAMEGQHNYLCAGRNDCIVDKIRRKNCPACRLRKCCQAGMVLGGRKFKKFNKVRVVRALDAVALPQPVGVPNESQALSQRFTFSPGQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK