Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM174013
Substrate
BDBM21362
Meas. Tech.
Drug-Drug Interaction (DDI) Assay
pH
7.4±n/a
IC50
24000±0.0 nM
Comments
extracted
Citation
 Keith, JM; Liu, J Modulators of fatty acid amide hydrolase US Patent  US9688664 Publication Date 6/27/2017 
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:
BDBM174013
Synonyms:
4-(2,2-difluoro-benzo[1,3]dioxol-5-ylmethyl)-piperazine-1-carboxylic acid (4-chloro-pyridin-3-yl)-amide | US9688664, 1
Type:
Small organic molecule
Emp. Form.:
C18H17ClF2N4O3
Mol. Mass.:
410.802
SMILES:
FC1(F)Oc2ccc(CN3CCN(CC3)C(=O)Nc3cnccc3Cl)cc2O1
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM21362
Synonyms:
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethan-1-ol | 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol | Bufuralol | Ro 3-4787
Type:
Small organic molecule
Emp. Form.:
C16H23NO2
Mol. Mass.:
261.3593
SMILES:
CCc1cccc2cc(oc12)C(O)CNC(C)(C)C
Structure:
Search PDB for entries with ligand similarity: