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Target
Cytochrome P450 2D6
Ligand
BDBM50447694
Substrate
n/a
Meas. Tech.
ChEMBL_1289671 (CHEMBL3118369)
IC50
4500±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:
BDBM50447694
Synonyms:
CHEMBL3112967
Type:
Small organic molecule
Emp. Form.:
C19H21ClF3N5O
Mol. Mass.:
427.851
SMILES:
NC[C@@]1(CC[C@@H](CC1)N1CCn2c(nnc2C(F)(F)F)C1=O)c1cccc(Cl)c1 |r,wU:2.24,wD:5.8,(24.01,-3.43,;22.69,-4.22,;22.72,-5.78,;24.03,-4.97,;25.38,-5.72,;25.42,-7.26,;24.11,-8.06,;22.76,-7.32,;26.77,-8,;26.8,-9.54,;28.14,-10.28,;29.46,-9.48,;29.43,-7.94,;30.88,-7.43,;31.81,-8.66,;30.94,-9.92,;31.44,-11.37,;30.44,-12.54,;32.96,-11.66,;32.21,-12.7,;28.08,-7.19,;28.04,-5.65,;21.37,-5.05,;20.05,-5.86,;18.7,-5.12,;18.66,-3.58,;19.98,-2.78,;19.94,-1.24,;21.33,-3.51,)|
Structure:
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