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Target
Cytochrome P450 1A2
Ligand
BDBM50581712
Substrate
n/a
Meas. Tech.
ChEMBL_2152077 (CHEMBL5036624)
IC50
18000±n/a nM
Citation
 De Fusco, C; Schimpl, M; Börjesson, U; Cheung, T; Collie, I; Evans, L; Narasimhan, P; Stubbs, C; Vazquez-Chantada, M; Wagner, DJ; Grondine, M; Sanders, MG; Tentarelli, S; Underwood, E; Argyrou, A; Smith, JM; Lynch, JT; Chiarparin, E; Robb, G; Bagal, SK; Scott, JS Fragment-Based Design of a Potent MAT2a Inhibitor and  J Med Chem 64:6814-6826 (2021) [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:
BDBM50581712
Synonyms:
CHEMBL5078281
Type:
Small organic molecule
Emp. Form.:
C17H16ClN3O
Mol. Mass.:
313.781
SMILES:
CCN(C)c1nc(=O)n(-c2ccccc2)c2cc(Cl)ccc12
Structure:
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