Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50169786
Substrate
n/a
Meas. Tech.
ChEMBL_305983 (CHEMBL832148)
IC50
420±n/a nM
Citation
 Vaz, RJ; Nayeem, A; Santone, K; Chandrasena, G; Gavai, AV A 3D-QSAR model for CYP2D6 inhibition in the aryloxypropanolamine series. Bioorg Med Chem Lett 15:3816-20 (2005) [PubMed]  Article 
Target
Name:
Cytochrome P450 2D6
Synonyms:
CP2D6_HUMAN | CYP2D6 | CYP2DL1 | CYPIID6 | Cytochrome P450 2D6 (CYP2D6) | Debrisoquine 4-hydroxylase | P450-DB1
Type:
Protein
Mol. Mass.:
55774.82
Organism:
Homo sapiens (Human)
Description:
P10635
Residue:
497
Sequence:
MGLEALVPLAVIVAIFLLLVDLMHRRQRWAARYPPGPLPLPGLGNLLHVDFQNTPYCFDQLRRRFGDVFSLQLAWTPVVVLNGLAAVREALVTHGEDTADRPPVPITQILGFGPRSQGVFLARYGPAWREQRRFSVSTLRNLGLGKKSLEQWVTEEAACLCAAFANHSGRPFRPNGLLDKAVSNVIASLTCGRRFEYDDPRFLRLLDLAQEGLKEESGFLREVLNAVPVLLHIPALAGKVLRFQKAFLTQLDELLTEHRMTWDPAQPPRDLTEAFLAEMEKAKGNPESSFNDENLRIVVADLFSAGMVTTSTTLAWGLLLMILHPDVQRRVQQEIDDVIGQVRRPEMGDQAHMPYTTAVIHEVQRFGDIVPLGVTHMTSRDIEVQGFRIPKGTTLITNLSSVLKDEAVWEKPFRFHPEHFLDAQGHFVKPEAFLPFSAGRRACLGEPLARMELFLFFTSLLQHFSFSVPTGQPRPSHHGVFAFLVSPSPYELCAVPR
  
Inhibitor
Name:
BDBM50169786
Synonyms:
2-{2-Hydroxy-3-[2-(6-methoxy-1H-indol-3-yl)-1,1-dimethyl-ethylamino]-propoxy}-benzonitrile | CHEMBL178963
Type:
Small organic molecule
Emp. Form.:
C23H27N3O3
Mol. Mass.:
393.4788
SMILES:
COc1ccc2c(CC(C)(C)NCC(O)COc3ccccc3C#N)c[nH]c2c1
Structure:
Search PDB for entries with ligand similarity: