Target
Cytochrome P450 3A4
Ligand
BDBM50329311
Substrate
n/a
Meas. Tech.
ChEMBL_675407 (CHEMBL1273487)
IC50
7200±n/a nM
Citation
 Tice, CMZhao, WKrosky, PMKruk, BABerbaum, JJohnson, JABukhtiyarov, YPanemangalore, RScott, BBZhao, YBruno, JGHoward, LTogias, JYe, YJSingh, SBMcKeever, BMLindblom, PRGuo, JGuo, RNar, HSchuler-Metz, AGregg, RELeftheris, KHarrison, RKMcGeehan, GMZhuang, LClaremon, 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 3A4
Synonyms:
Albendazole monooxygenase | Albendazole sulfoxidase | CP3A4_HUMAN | CYP3A3 | CYP3A4 | CYPIIIA3 | CYPIIIA4 | Cytochrome P450 3A3 | Cytochrome P450 3A4 (CYP3A4) | Cytochrome P450 HLp | Nifedipine oxidase | Quinine 3-monooxygenase | Taurochenodeoxycholate 6-alpha-hydroxylase
Type:
Enzyme
Mol. Mass.:
57349.57
Organism:
Homo sapiens (Human)
Description:
n/a
Residue:
503
Sequence:
MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA
  
Inhibitor
Name:
BDBM50329311
Synonyms:
(R)-3-(5-Trifluoromethyl-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester | CHEMBL1271320
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)Nc1ccc(cn1)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,(-10.14,-33.31,;-8.79,-32.53,;-8.79,-30.99,;-7.45,-33.31,;-8.65,-34.59,;-7.15,-34.17,;-5.74,-34.73,;-4.73,-33.46,;-6.12,-33.8,;-4.72,-31.93,;-3.37,-31.17,;-2.05,-31.95,;-2.06,-33.49,;-.71,-31.19,;-.68,-29.65,;.79,-29.2,;1.68,-30.46,;.75,-31.69,;3.22,-30.48,;4.01,-29.16,;5.55,-29.19,;6.34,-27.87,;5.59,-26.53,;4.04,-26.51,;3.26,-27.83,;6.38,-25.2,;7.92,-25.23,;5.63,-23.86,;7.14,-23.86,;-6.11,-31.35,;-7.15,-32.58,;-7.46,-31.83,)|
Structure:
Search PDB for entries with ligand similarity: