Reaction Details  Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50500951
Substrate
n/a
Meas. Tech.
ChEMBL_1573391 (CHEMBL3804553)
IC50
26500±n/a nM
Citation
 Garcia-Barrantes, PM; Cho, HP; Starr, TM; Blobaum, AL; Niswender, CM; Conn, PJ; Lindsley, CW Re-exploration of the mGlu? PAM Ro 07-11401 scaffold: Discovery of analogs with improved CNS penetration despite steep SAR. Bioorg Med Chem Lett 26:2289-92 (2016) [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:
BDBM50500951
Synonyms:
CHEMBL3799685
Type:
Small organic molecule
Emp. Form.:
C20H18N2O2S
Mol. Mass.:
350.434
SMILES:
CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc23)n1
Structure:
Search PDB for entries with ligand similarity: