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Target
Cytochrome P450 2D6
Ligand
BDBM50017296
Substrate
n/a
Meas. Tech.
ChEMBL_1362437 (CHEMBL3292793)
IC50
<10000±n/a nM
Citation
 De Savi, C; Cox, RJ; Warner, DJ; Cook, AR; Dickinson, MR; McDonough, A; Morrill, LC; Parker, B; Andrews, G; Young, SS; Gilmour, PS; Riley, R; Dearman, MS Efficacious inhaled PDE4 inhibitors with low emetic potential and long duration of action for the treatment of COPD. J Med Chem 57:4661-76 (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:
BDBM50017296
Synonyms:
CHEMBL3287739
Type:
Small organic molecule
Emp. Form.:
C35H39FN6O5
Mol. Mass.:
642.7198
SMILES:
Cc1cc(nn1C)C(=O)N[C@H]1CC[C@H](CC1)NC(=O)c1cc(F)cnc1Oc1cccc(c1)-c1ccc(O)cc1CN1CCOCC1 |r,wU:13.17,10.10,(19.48,-15.99,;19.06,-17.47,;17.61,-18,;17.66,-19.52,;19.13,-19.96,;20,-18.69,;21.54,-18.64,;16.44,-20.46,;16.44,-22,;15.1,-19.69,;13.77,-20.46,;13.77,-22,;12.44,-22.77,;11.1,-22,;11.1,-20.46,;12.43,-19.69,;9.77,-22.77,;8.43,-22.01,;8.43,-20.47,;7.1,-22.78,;5.77,-22.02,;4.44,-22.79,;3.1,-22.02,;4.44,-24.33,;5.77,-25.1,;7.11,-24.33,;8.44,-25.1,;8.45,-26.64,;7.11,-27.41,;7.11,-28.95,;8.45,-29.72,;9.78,-28.94,;9.78,-27.4,;11.12,-29.69,;11.12,-31.24,;12.46,-32,;13.79,-31.22,;15.13,-31.98,;13.78,-29.68,;12.44,-28.92,;12.43,-27.38,;13.76,-26.6,;15.09,-27.36,;16.42,-26.58,;16.41,-25.04,;15.06,-24.28,;13.74,-25.06,)|
Structure:
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