Reaction Details Report a problem with these data
Target
Cytochrome P450 2D1
Ligand
BDBM50121975
Substrate
n/a
Meas. Tech.
ChEMBL_51708 (CHEMBL665723)
IC50
19900±n/a nM
Citation
 Venhorst, J; ter Laak, AM; Commandeur, JN; Funae, Y; Hiroi, T; Vermeulen, NP Homology modeling of rat and human cytochrome P450 2D (CYP2D) isoforms and computational rationalization of experimental ligand-binding specificities. J Med Chem 46:74-86 (2002) [PubMed]  Article 
Target
Name:
Cytochrome P450 2D1
Synonyms:
CP2D1_RAT | CYPIID1 | Cyp2d-1 | Cyp2d1 | Cyp2d9 | Debrisoquine 4-hydroxylase | P450-CMF1A | P450-DB1 | P450-UT-7
Type:
PROTEIN
Mol. Mass.:
57179.81
Organism:
Rattus norvegicus
Description:
ChEMBL_51708
Residue:
504
Sequence:
MELLNGTGLWSMAIFTVIFILLVDLMHRRHRWTSRYPPGPVPWPVLGNLLQVDLSNMPYSLYKLQHRYGDVFSLQKGWKPMVIVNRLKAVQEVLVTHGEDTADRPPVPIFKCLGVKPRSQGVILASYGPEWREQRRFSVSTLRTFGMGKKSLEEWVTKEAGHLCDAFTAQAGQSINPKAMLNKALCNVIASLIFARRFEYEDPYLIRMVKLVEESLTEVSGFIPEVLNTFPALLRIPGLADKVFQGQKTFMALLDNLLAENRTTWDPAQPPRNLTDAFLAEVEKAKGNPESSFNDENLRMVVVDLFTAGMVTTATTLTWALLLMILYPDVQRRVQQEIDEVIGQVRCPEMTDQAHMPYTNAVIHEVQRFGDIAPLNLPRFTSCDIEVQDFVIPKGTTLIINLSSVLKDETVWEKPHRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPVGQPRPSTHGFFAFPVAPLPYQLCAVVREQGL
  
Inhibitor
Name:
BDBM50121975
Synonyms:
(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol | CARDIOQUIN | CHEMBL1294 | CIN-QUIN | DURAQUIN | QUINACT | QUINAGLUTE | QUINALAN | QUINATIME | QUINIDEX | QUINIDINE | QUINORA | US9402878, Quinidine
Type:
Small organic molecule
Emp. Form.:
C20H24N2O2
Mol. Mass.:
324.4168
SMILES:
COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Structure:
Search PDB for entries with ligand similarity: