Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50283472
Substrate
n/a
Meas. Tech.
ChEMBL_1725555 (CHEMBL4140833)
IC50
3080±n/a nM
Citation
 Abe, M; Seto, M; Gogliotti, RG; Loch, MT; Bollinger, KA; Chang, S; Engelberg, EM; Luscombe, VB; Harp, JM; Bubser, M; Engers, DW; Jones, CK; Rodriguez, AL; Blobaum, AL; Conn, PJ; Niswender, CM; Lindsley, CW Discovery of VU6005649, a CNS Penetrant mGlu ACS Med Chem Lett 8:1110-1115 (2017) [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:
BDBM50283472
Synonyms:
CHEMBL4160748
Type:
Small organic molecule
Emp. Form.:
C16H12F5N3O
Mol. Mass.:
357.278
SMILES:
COc1ccc(-c2c(C)nn3c(cc(C)nc23)C(F)(F)F)c(F)c1F |(9.45,-43.77,;10.47,-42.62,;9.99,-41.15,;8.48,-40.84,;7.99,-39.38,;9.02,-38.23,;8.54,-36.77,;9.43,-35.53,;10.97,-35.52,;8.53,-34.29,;7.07,-34.77,;5.74,-34,;4.41,-34.77,;4.41,-36.31,;3.08,-37.09,;5.74,-37.08,;7.08,-36.3,;5.74,-32.46,;7.08,-31.68,;4.41,-31.68,;5.73,-30.92,;10.52,-38.54,;11.55,-37.39,;11.01,-40,;12.52,-40.31,)|
Structure:
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