Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50335242
Substrate
n/a
Meas. Tech.
ChEMBL_875984 (CHEMBL2188490)
IC50
6200±n/a nM
Citation
 Sidique, S; Dhanya, RP; Sheffler, DJ; Nickols, HH; Yang, L; Dahl, R; Mangravita-Novo, A; Smith, LH; D'Souza, MS; Semenova, S; Conn, PJ; Markou, A; Cosford, ND Orally active metabotropic glutamate subtype 2 receptor positive allosteric modulators: structure-activity relationships and assessment in a rat model of nicotine dependence. J Med Chem 55:9434-45 (2012) [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:
BDBM50335242
Synonyms:
3-Chloro-3'-((2-cyclopentyl-3-oxo-2,3-dihydrobenzo[d]isothiazol-6-yloxy)methyl)biphenyl-4-carboxylic Acid | CHEMBL1651219
Type:
Small organic molecule
Emp. Form.:
C26H22ClNO4S
Mol. Mass.:
479.975
SMILES:
OC(=O)c1cc(ccc1Cl)-c1cccc(COc2ccc3c(c2)sn(C2CCCC2)c3=O)c1
Structure:
Search PDB for entries with ligand similarity: