Reaction Details Report a problem with these data
Target
Cytochrome P450 1A2
Ligand
BDBM222178
Substrate
n/a
Meas. Tech.
ChEMBL_2123613 (CHEMBL4832846)
IC50
9110±n/a nM
Citation
 Wang, Z; Zalloum, WA; Wang, W; Jiang, X; De Clercq, E; Pannecouque, C; Kang, D; Zhan, P; Liu, X Discovery of Novel Dihydrothiopyrano[4,3- J Med Chem 64:13658-13675 (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:
BDBM222178
Synonyms:
Rilpivirine
Type:
Small organic molecule
Emp. Form.:
C22H18N6
Mol. Mass.:
366.4185
SMILES:
Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1
Structure:
Search PDB for entries with ligand similarity: