Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50054107
Substrate
n/a
Meas. Tech.
ChEMBL_1456482 (CHEMBL3369165)
IC50
18000±n/a nM
Citation
 Hong, FT; Norman, MH; Ashton, KS; Bartberger, MD; Chen, J; Chmait, S; Cupples, R; Fotsch, C; Jordan, SR; Lloyd, DJ; Sivits, G; Tadesse, S; Hale, C; St Jean, DJ Small molecule disruptors of the glucokinase-glucokinase regulatory protein interaction: 4. Exploration of a novel binding pocket. J Med Chem 57:5949-64 (2014) [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:
BDBM50054107
Synonyms:
CHEMBL3319533
Type:
Small organic molecule
Emp. Form.:
C21H21F6N7O3S
Mol. Mass.:
565.492
SMILES:
Cn1cc(cn1)-c1cc(cnc1N1CCN(CC1)S(=O)(=O)c1ccc(N)nc1)C(O)(C(F)(F)F)C(F)(F)F
Structure:
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