Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50550247
Substrate
n/a
Meas. Tech.
ChEMBL_2027338 (CHEMBL4681496)
IC50
>10000±n/a nM
Citation
 Ryu, JH; Lee, JA; Kim, S; Shin, YA; Yang, J; Han, HY; Son, HJ; Kim, YH; Sa, JH; Kim, JS; Lee, J; Lee, J; Park, HG Discovery of 2-((R)-4-(2-Fluoro-4-(methylsulfonyl)phenyl)-2-methylpiperazin-1-yl)-N-((1R,2s,3S,5S,7S)-5-hydroxyadamantan-2-yl)pyrimidine-4-carboxamide (SKI2852): A Highly Potent, Selective, and Orally Bioavailable Inhibitor of 11?-Hydroxysteroid Dehydrogenase Type 1 (11?-HSD1). J Med Chem 59:10176-10189 (2016) [PubMed]  Article 
Target
Name:
Cytochrome P450 1A2
Synonyms:
CP1A2_HUMAN | CYP1A2 | CYPIA2 | Cholesterol 25-hydroxylase | Cytochrome P(3)450 | Cytochrome P450 1A | Cytochrome P450 1A2 (CYP1A2) | Cytochrome P450 4 | Cytochrome P450-P3
Type:
Enzyme
Mol. Mass.:
58423.38
Organism:
Homo sapiens (Human)
Description:
P05177
Residue:
516
Sequence:
MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
  
Inhibitor
Name:
BDBM50550247
Synonyms:
CHEMBL4747534
Type:
Small organic molecule
Emp. Form.:
C28H36N4O4S
Mol. Mass.:
524.675
SMILES:
C[C@@H]1CN(CCN1c1cccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2)c1ccc(cc1)S(C)(=O)=O |r,wD:1.0,TLB:15:16:25.19.20:22,16:17:25:20.21.22,THB:18:19:22:26.17.16,18:17:25.19.20:22,16:21:25:26.18.17,(60.04,-10.5,;60.05,-8.96,;58.71,-8.19,;58.71,-6.65,;60.05,-5.88,;61.38,-6.65,;61.37,-8.19,;62.71,-8.97,;62.7,-10.51,;64.04,-11.28,;65.37,-10.51,;65.37,-8.96,;64.03,-8.2,;66.7,-8.19,;66.7,-6.65,;68.04,-8.95,;69.37,-8.18,;69.34,-6.65,;70.32,-5.35,;71.74,-5.88,;71.78,-7.46,;70.78,-8.72,;72.11,-8.21,;72.07,-6.73,;73.54,-7.12,;73.23,-5.42,;70.73,-6.27,;57.39,-5.88,;57.4,-4.33,;56.07,-3.56,;54.73,-4.32,;54.73,-5.87,;56.06,-6.64,;53.4,-3.54,;52.06,-4.32,;52.62,-2.21,;54.16,-2.2,)|
Structure:
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