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Target
Cytochrome P450 2D6
Ligand
BDBM50329302
Substrate
n/a
Meas. Tech.
ChEMBL_675409 (CHEMBL1273489)
IC50
>30000±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:
BDBM50329302
Synonyms:
(R)-3-tert-Butoxycarbonylamino-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester | CHEMBL1270910
Type:
Small organic molecule
Emp. Form.:
C21H33N3O5
Mol. Mass.:
407.5038
SMILES:
CC(C)(C)OC(=O)N[C@@H]1CCN(C1)C(=O)O[C@H]1C2CC3CC1C[C@](C3)(C2)C(N)=O |r,wU:8.7,16.16,wD:23.29,TLB:16:17:24:20.21.22,15:16:24.19.20:22,THB:18:19:22:25.17.16,18:17:24.19.20:22,16:21:24:25.18.17,(42.66,-42.33,;41.12,-42.3,;40.37,-40.95,;41.88,-40.96,;40.33,-43.62,;38.79,-43.6,;38.04,-42.25,;38,-44.92,;36.46,-44.89,;35.57,-43.63,;34.1,-44.08,;34.08,-45.63,;35.53,-46.12,;32.73,-46.39,;32.72,-47.93,;31.41,-45.61,;30.07,-46.36,;30.06,-47.89,;29.04,-49.17,;27.64,-48.6,;27.63,-47.02,;28.67,-45.78,;27.32,-46.26,;27.33,-47.75,;26.14,-49.02,;28.66,-48.24,;25.99,-46.97,;24.65,-47.74,;26,-45.43,)|
Structure:
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