Target
Cytochrome P450 1A2
Ligand
BDBM50014549
Substrate
n/a
Meas. Tech.
ChEMBL_1350973 (CHEMBL3268502)
IC50
8800±n/a nM
Citation
 Manning, DDGuo, CZhang, ZRyan, KNNaginskaya, JChoo, SHMasih, LEarley, WGWierschke, JDNewman, ASBrady, CABarnes, NMGuzzo, PR The discovery of diazepinone-based 5-HT3 receptor partial agonists. Bioorg Med Chem Lett 24:2578-81 (2014) [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:
BDBM50014549
Synonyms:
CHEMBL3261480 | US9045501, 4
Type:
Small organic molecule
Emp. Form.:
C19H22ClN3O
Mol. Mass.:
343.85
SMILES:
Cc1cn2CCN([C@@H]3CN4CCC3CC4)C(=O)c3cc(Cl)cc1c23 |r,wD:7.6,(8.92,-16.19,;8.45,-14.73,;9.36,-13.48,;8.42,-12.13,;8.87,-10.66,;7.99,-9.38,;6.46,-9.26,;5.89,-7.83,;4.36,-7.61,;3.8,-6.17,;4.77,-4.97,;6.29,-5.2,;6.84,-6.63,;5.89,-5.6,;5.13,-6.93,;5.4,-10.41,;3.93,-9.96,;5.64,-11.94,;4.31,-12.71,;4.31,-14.25,;2.98,-15.02,;5.64,-15.02,;6.97,-14.25,;6.98,-12.7,)|
Structure:
Search PDB for entries with ligand similarity: