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Target
Cytochrome P450 2D6
Ligand
BDBM50329312
Substrate
n/a
Meas. Tech.
ChEMBL_675409 (CHEMBL1273489)
IC50
5900±n/a nM
Citation
 Tice, CM; Zhao, W; Krosky, PM; Kruk, BA; Berbaum, J; Johnson, JA; Bukhtiyarov, Y; Panemangalore, R; Scott, BB; Zhao, Y; Bruno, JG; Howard, L; Togias, J; Ye, YJ; Singh, SB; McKeever, BM; Lindblom, PR; Guo, J; Guo, R; Nar, H; Schuler-Metz, A; Gregg, RE; Leftheris, K; Harrison, RK; McGeehan, GM; Zhuang, L; Claremon, DA Discovery and optimization of adamantyl carbamate inhibitors of 11ß-HSD1. Bioorg Med Chem Lett 20:6725-9 (2010) [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:
BDBM50329312
Synonyms:
(R)-3-(6-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester | CHEMBL1271427
Type:
Small organic molecule
Emp. Form.:
C22H27F3N4O3
Mol. Mass.:
452.47
SMILES:
NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1cccc(n1)C(F)(F)F)C(C3)C2 |r,wU:16.19,9.10,wD:3.2,TLB:6:5:31:8.7.9,6:7:4.5.30:31,THB:9:7:4:30.29.31,9:29:4:8.6.7,10:9:4.5.30:31,(4.49,-33.95,;5.83,-33.18,;5.84,-31.64,;7.17,-33.96,;5.98,-35.23,;7.48,-34.81,;8.88,-35.38,;9.9,-34.1,;8.5,-34.45,;9.91,-32.57,;11.25,-31.82,;12.57,-32.6,;12.56,-34.14,;13.92,-31.84,;13.94,-30.29,;15.41,-29.84,;16.3,-31.1,;15.37,-32.33,;17.84,-31.13,;18.63,-29.81,;20.17,-29.84,;20.96,-28.52,;20.21,-27.17,;18.66,-27.15,;17.88,-28.47,;17.91,-25.81,;18.7,-24.48,;16.37,-25.79,;17.13,-24.47,;8.51,-31.99,;7.47,-33.23,;7.16,-32.47,)|
Structure:
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