Reaction Details  Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50196412
Substrate
n/a
Meas. Tech.
ChEMBL_1618526 (CHEMBL3860695)
IC50
>30000±n/a nM
Citation
 Bertron, JL; Ennis, EA; Tarr, CJ; Wright, J; Dickerson, JW; Locuson, CW; Blobaum, AL; Rook, JM; Blakely, RD; Lindsley, CW Optimization of the choline transporter (CHT) inhibitor ML352: Development of VU6001221, an improved in vivo tool compound. Bioorg Med Chem Lett 26:4637-4640 (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:
BDBM50196412
Synonyms:
CHEMBL3933906
Type:
Small organic molecule
Emp. Form.:
C20H26ClN3O3
Mol. Mass.:
391.892
SMILES:
CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1
Structure:
Search PDB for entries with ligand similarity: