Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50546065
Substrate
n/a
Meas. Tech.
ChEMBL_2013877 (CHEMBL4667455)
IC50
>30000±n/a nM
Citation
 Engers, DW; Melancon, BJ; Gregro, AR; Bertron, JL; Bollinger, SR; Felts, AS; Konkol, LC; Wood, MR; Bollinger, KA; Luscombe, VB; Rodriguez, AL; Jones, CK; Bubser, M; Yohn, SE; Wood, MW; Brandon, NJ; Dugan, ME; Niswender, CM; Conn, PJ; Bridges, TM; Lindsley, CW VU6005806/AZN-00016130, an advanced M Bioorg Med Chem Lett 29:1714-1718 (2019) [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:
BDBM50546065
Synonyms:
CHEMBL4795177
Type:
Small organic molecule
Emp. Form.:
C17H16F3N7O2S
Mol. Mass.:
439.415
SMILES:
COc1nnc2sc(C(=O)NC3CN(C3)c3ncc(cn3)C(F)(F)F)c(N)c2c1C
Structure:
Search PDB for entries with ligand similarity: