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Target
Cytochrome P450 2D6
Ligand
BDBM50447699
Substrate
n/a
Meas. Tech.
ChEMBL_1289671 (CHEMBL3118369)
IC50
>10000±n/a nM
Citation
 Namoto, K; Sirockin, F; Ostermann, N; Gessier, F; Flohr, S; Sedrani, R; Gerhartz, B; Trappe, J; Hassiepen, U; Duttaroy, A; Ferreira, S; Sutton, JM; Clark, DE; Fenton, G; Beswick, M; Baeschlin, DK Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV. Bioorg Med Chem Lett 24:731-6 (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:
BDBM50447699
Synonyms:
CHEMBL3112960
Type:
Small organic molecule
Emp. Form.:
C22H23ClN4O
Mol. Mass.:
394.897
SMILES:
NC[C@@]1(CC[C@@H](CC1)n1nc(ccc1=O)-c1cccnc1)c1cccc(Cl)c1 |r,wU:2.23,wD:5.8,(10.38,-8.66,;9.06,-9.46,;9.09,-11.02,;10.4,-10.21,;11.75,-10.95,;11.79,-12.49,;10.48,-13.29,;9.13,-12.56,;13.14,-13.23,;13.17,-14.77,;14.51,-15.51,;15.83,-14.72,;15.8,-13.18,;14.45,-12.43,;14.41,-10.89,;14.54,-17.05,;13.22,-17.84,;13.25,-19.37,;14.6,-20.12,;15.92,-19.32,;15.88,-17.78,;7.74,-10.29,;6.42,-11.1,;5.07,-10.36,;5.03,-8.82,;6.35,-8.02,;6.32,-6.48,;7.7,-8.75,)|
Structure:
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