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Target
Cytochrome P450 2D6
Ligand
BDBM50017681
Substrate
n/a
Meas. Tech.
ChEMBL_147854 (CHEMBL758056)
Ki
43±n/a nM
Citation
 Strobl, GR; von Kruedener, S; Stöckigt, J; Guengerich, FP; Wolff, T Development of a pharmacophore for inhibition of human liver cytochrome P-450 2D6: molecular modeling and inhibition studies. J Med Chem 36:1136-45 (1993) [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:
BDBM50017681
Synonyms:
(1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4-yl)-methyl]-5-vinyl-1-azonia-bicyclo[2.2.2]octane | (6-Methoxy-quinolin-4-yl)-((2S,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol; compound with sulfuric acid | (6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol; sulphate | (S)-(6-Methoxy-quinolin-4-yl)-((2R,4S,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-Methoxy-quinolin-4-yl)-((2R,4S,5S)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-Methoxy-quinolin-4-yl)-((2R,5R)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-methoxy-quinolin-4-yl)-((2R,5S)-5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | (S)-(6-methoxyquinolin-4-yl)((2R,4S,5R)-5-vinylquinuclidin-2-yl)methanol | (S)-(6-methoxyquinolin-4-yl)((2R,5R)-5-vinylquinuclidin-2-yl)methanol | (S)-(6-methoxyquinolin-4-yl)((3S,4R,7R)-3-vinylquinuclidin-7-yl)methanol | (S)-(6-methoxyquinolin-4-yl)[(2R,4S,5R)-5-vinyl-1-azabicyclo[2.2.2]oct-2-yl]methanol | (quinidine)(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | 6-methoxy-4-quinolyl-5-vinyl-1-azabicyclo[2.2.2]oct-2-yl-S-methanol | 8R,9S(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | CHEMBL97 | CIN-QUIN | Cardioquin | Duraquin | QUINIDINE | Quinact | Quinaglute | Quinalan | Quinatime | Quinidex | Quinine | Quinora | TCMDC-131239
Type:
Small organic molecule
Emp. Form.:
C20H24N2O2
Mol. Mass.:
324.4168
SMILES:
COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15|
Structure:
Search PDB for entries with ligand similarity: