Reaction Details Report a problem with these data
Target
Cytochrome P450 2D6
Ligand
BDBM50506915
Substrate
n/a
Meas. Tech.
ChEMBL_1828800 (CHEMBL4328674)
IC50
90±n/a nM
Citation
 Hobson, AD; Judge, RA; Aguirre, AL; Brown, BS; Cui, Y; Ding, P; Dominguez, E; DiGiammarino, E; Egan, DA; Freiberg, GM; Gopalakrishnan, SM; Harris, CM; Honore, MP; Kage, KL; Kapecki, NJ; Ling, C; Ma, J; Mack, H; Mamo, M; Maurus, S; McRae, B; Moore, NS; Mueller, BK; Mueller, R; Namovic, MT; Patel, K; Pratt, SD; Putman, CB; Queeney, KL; Sarris, KK; Schaffter, LM; Stoll, V; Vasudevan, A; Wang, L; Wang, L; Wirthl, W; Yach, K Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure-Based Drug Design. J Med Chem 61:11074-11100 (2018) [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:
BDBM50506915
Synonyms:
CHEMBL4476761
Type:
Small organic molecule
Emp. Form.:
C22H22N2O2
Mol. Mass.:
346.4223
SMILES:
CCCOc1cccc(CNC(=O)c2ccc(cc2)-c2ccncc2)c1
Structure:
Search PDB for entries with ligand similarity: