Target
Cytochrome P450 2C9
Ligand
BDBM50329315
Substrate
n/a
Meas. Tech.
ChEMBL_675408 (CHEMBL1273488)
IC50
>30000±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 2C9
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | CP2C9_HUMAN | CYP2C10 | CYP2C9 | CYPIIC9 | Cytochrome P450 2C9 (CYP2C9 ) | Cytochrome P450 2C9 (CYP2C9) | P-450MP | P450 MP-4/MP-8 | P450 PB-1 | S-mephenytoin 4-hydroxylase
Type:
Enzyme
Mol. Mass.:
55636.33
Organism:
Homo sapiens (Human)
Description:
P11712
Residue:
490
Sequence:
MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50329315
Synonyms:
(R)-3-(3-Cyano-pyridin-2-ylamino)-pyrrolidine-1-carboxylic acid 5-carbamoyl-adamantan-2-yl ester | CHEMBL1269895
Type:
Small organic molecule
Emp. Form.:
C22H27N5O3
Mol. Mass.:
409.4815
SMILES:
NC(=O)[C@@]12CC3CC(C1)[C@H](OC(=O)N1CC[C@H](C1)Nc1ncccc1C#N)C(C3)C2 |r,wU:16.19,9.10,wD:3.2,TLB:6:5:29:8.7.9,6:7:4.5.28:29,THB:9:7:4:28.27.29,9:27:4:8.6.7,10:9:4.5.28:29,(3.85,-46.65,;5.2,-45.88,;5.2,-44.34,;6.53,-46.66,;5.34,-47.93,;6.84,-47.51,;8.24,-48.08,;9.26,-46.8,;7.86,-47.15,;9.27,-45.27,;10.61,-44.52,;11.94,-45.3,;11.92,-46.84,;13.28,-44.54,;13.3,-43,;14.78,-42.54,;15.66,-43.8,;14.74,-45.03,;17.2,-43.83,;17.99,-42.51,;17.24,-41.17,;18.03,-39.85,;19.58,-39.87,;20.32,-41.22,;19.53,-42.54,;20.28,-43.88,;21.03,-45.23,;7.87,-44.69,;6.83,-45.93,;6.53,-45.17,)|
Structure:
Search PDB for entries with ligand similarity: