Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM50283489
Substrate
n/a
Meas. Tech.
ChEMBL_1725555 (CHEMBL4140833)
IC50
8670±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:
Human
Description:
P05177
Residue:
516
Sequence:
MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN
  
Inhibitor
Name:
BDBM50283489
Synonyms:
CHEMBL4168668
Type:
Small organic molecule
Emp. Form.:
C16H12F5N3O
Mol. Mass.:
357.278
SMILES:
COc1cc(F)c(-c2c(C)nn3c(cc(C)nc23)C(F)(F)F)c(F)c1 |(75.94,-28.33,;76.96,-27.18,;76.48,-25.72,;74.97,-25.41,;74.49,-23.95,;72.98,-23.63,;75.51,-22.79,;75.03,-21.33,;75.93,-20.09,;77.47,-20.08,;75.01,-18.86,;73.56,-19.33,;72.23,-18.56,;70.9,-19.33,;70.9,-20.87,;69.56,-21.65,;72.23,-21.64,;73.57,-20.87,;72.23,-17.02,;73.56,-16.25,;70.89,-16.25,;72.21,-15.48,;77.01,-23.11,;78.04,-21.95,;77.51,-24.56,)|
Structure:
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