Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50262567
Substrate
n/a
Meas. Tech.
ChEMBL_514340 (CHEMBL967954)
Ki
420±n/a nM
Citation
 Shishido, Y; Wakabayashi, H; Koike, H; Ueno, N; Nukui, S; Yamagishi, T; Murata, Y; Naganeo, F; Mizutani, M; Shimada, K; Fujiwara, Y; Sakakibara, A; Suga, O; Kusano, R; Ueda, S; Kanai, Y; Tsuchiya, M; Satake, K Discovery and stereoselective synthesis of the novel isochroman neurokinin-1 receptor antagonist 'CJ-17,493'. Bioorg Med Chem 16:7193-205 (2008) [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:
BDBM50262567
Synonyms:
((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(5-isopropyl-2-methoxy-benzyl)-amine | CHEMBL515966 | EZLOPITANT
Type:
Small organic molecule
Emp. Form.:
C31H38N2O
Mol. Mass.:
454.6462
SMILES:
COc1ccc(cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1)C(C)C |r,wU:17.20,10.10,TLB:9:10:12.13:16.15,THB:18:17:12.13:16.15,(.74,-13.01,;.74,-14.67,;2.18,-15.49,;3.61,-14.66,;5.05,-15.48,;5.05,-17.15,;3.62,-17.97,;2.19,-17.14,;.76,-17.96,;-.58,-17.19,;-1.91,-17.96,;-2.8,-19.32,;-2.33,-21.05,;-3.83,-21.05,;-4.29,-19.38,;-6.02,-19.06,;-4.78,-18.76,;-3.44,-18.05,;-4.22,-16.72,;-3.46,-15.38,;-1.93,-15.38,;-1.17,-14.04,;-1.95,-12.72,;-3.49,-12.73,;-4.24,-14.06,;-5.76,-16.73,;-6.52,-15.41,;-8.06,-15.41,;-8.81,-16.74,;-8.02,-18.07,;-6.51,-18.06,;6.49,-17.97,;6.49,-19.63,;7.92,-17.14,)|
Structure:
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