Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM170440
Substrate
n/a
Meas. Tech.
ChEMBL_1451260 (CHEMBL3362763)
IC50
800±n/a nM
Citation
 Liu, S; Zha, C; Nacro, K; Hu, M; Cui, W; Yang, YL; Bhatt, U; Sambandam, A; Isherwood, M; Yet, L; Herr, MT; Ebeltoft, S; Hassler, C; Fleming, L; Pechulis, AD; Payen-Fornicola, A; Holman, N; Milanowski, D; Cotterill, I; Mozhaev, V; Khmelnitsky, Y; Guzzo, PR; Sargent, BJ; Molino, BF; Olson, R; King, D; Lelas, S; Li, YW; Johnson, K; Molski, T; Orie, A; Ng, A; Haskell, R; Clarke, W; Bertekap, R; O'Connell, J; Lodge, N; Sinz, M; Adams, S; Zaczek, R; Macor, JE Design and synthesis of 4-heteroaryl 1,2,3,4-tetrahydroisoquinolines as triple reuptake inhibitors. ACS Med Chem Lett 5:760-5 (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:
BDBM170440
Synonyms:
US9085531, 40
Type:
Small organic molecule
Emp. Form.:
C18H17NS
Mol. Mass.:
279.399
SMILES:
CN1CC(c2ccc3sccc3c2)c2ccccc2C1
Structure:
Search PDB for entries with ligand similarity: