Reaction Details Report a problem with these data
Target
Cytochrome P450 1A1
Ligand
BDBM50380102
Substrate
n/a
Meas. Tech.
ChEMBL_811205 (CHEMBL2015040)
IC50
86.7±n/a nM
Citation
 El Massry, AM; Asal, AM; Khattab, SN; Haiba, NS; Awney, HA; Helmy, M; Langer, V; Amer, A Synthesis and structure elucidation of novel fused 1,2,4-triazine derivatives as potent inhibitors targeting CYP1A1 activity. Bioorg Med Chem 20:2624-37 (2012) [PubMed]  Article 
Target
Name:
Cytochrome P450 1A1
Synonyms:
CP1A1_RAT | Cyp1a-1 | Cyp1a1
Type:
PROTEIN
Mol. Mass.:
59401.56
Organism:
Rattus norvegicus
Description:
ChEMBL_774160
Residue:
524
Sequence:
MPSVYGFPAFTSATELLLAVTTFCLGFWVVRVTRTWVPKGLKSPPGPWGLPFIGHVLTLGKNPHLSLTKLSQQYGDVLQIRIGSTPVVVLSGLNTIKQALVKQGDDFKGRPDLYSFTLIANGQSMTFNPDSGPLWAARRRLAQNALKSFSIASDPTLASSCYLEEHVSKEAEYLISKFQKLMAEVGHFDPFKYLVVSVANVICAICFGRRYDHDDQELLSIVNLSNEFGEVTGSGYPADFIPILRYLPNSSLDAFKDLNKKFYSFMKKLIKEHYRTFEKGHIRDITDSLIEHCQDRRLDENANVQLSDDKVITIVFDLFGAGFDTITTAISWSLMYLVTNPRIQRKIQEELDTVIGRDRQPRLSDRPQLPYLEAFILETFRHSSFVPFTIPHSTIRDTSLNGFYIPKGHCVFVNQWQVNHDQELWGDPNEFRPERFLTSSGTLDKHLSEKVILFGLGKRKCIGETIGRLEVFLFLAILLQQMEFNVSPGEKVDMTPAYGLTLKHARCEHFQVQMRSSGPQHLQA
  
Inhibitor
Name:
BDBM50380102
Synonyms:
CHEMBL2013092
Type:
Small organic molecule
Emp. Form.:
C24H24N6O5
Mol. Mass.:
476.4846
SMILES:
COc1ccc(CC2=NN3C(N(N=C3N(N(C(C)=O)C(C)=O)C2=O)C(C)=O)c2ccccc2)cc1 |c:12,t:7|
Structure:
Search PDB for entries with ligand similarity: