Reaction Details Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM50550252
Substrate
n/a
Meas. Tech.
ChEMBL_2027340 (CHEMBL4681498)
IC50
700±n/a nM
Citation
 Ryu, JH; Lee, JA; Kim, S; Shin, YA; Yang, J; Han, HY; Son, HJ; Kim, YH; Sa, JH; Kim, JS; Lee, J; Lee, J; Park, HG Discovery of 2-((R)-4-(2-Fluoro-4-(methylsulfonyl)phenyl)-2-methylpiperazin-1-yl)-N-((1R,2s,3S,5S,7S)-5-hydroxyadamantan-2-yl)pyrimidine-4-carboxamide (SKI2852): A Highly Potent, Selective, and Orally Bioavailable Inhibitor of 11?-Hydroxysteroid Dehydrogenase Type 1 (11?-HSD1). J Med Chem 59:10176-10189 (2016) [PubMed]  Article 
Target
Name:
Cytochrome P450 2C19
Synonyms:
(R)-limonene 6-monooxygenase | (S)-limonene 6-monooxygenase | (S)-limonene 7-monooxygenase | CP2CJ_HUMAN | CYP2C19 | CYPIIC17 | CYPIIC19 | Cytochrome P450 2C19 (CYP2C19) | Cytochrome P450 2C19 [I331V] | Cytochrome P450-11A | Cytochrome P450-254C | Fenbendazole monooxygenase (4'-hydroxylating) | Mephenytoin 4-hydroxylase | P450-11A | P450-254C
Type:
Enzyme
Mol. Mass.:
55935.47
Organism:
Homo sapiens (Human)
Description:
P33261
Residue:
490
Sequence:
MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV
  
Inhibitor
Name:
BDBM50550252
Synonyms:
CHEMBL4779054
Type:
Small organic molecule
Emp. Form.:
C28H36N6O3
Mol. Mass.:
504.6238
SMILES:
CNC(=O)c1ccc(cn1)N1CCN([C@H](C)C1)c1cccc(n1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wD:14.15,TLB:26:27:35:30.31.32,25:26:35.29.30:32,THB:28:29:32:36.27.26,28:27:35.29.30:32,26:31:35:36.28.27,(4.17,-28.53,;5.5,-29.31,;5.49,-30.84,;4.16,-31.61,;6.83,-31.62,;8.17,-30.86,;9.49,-31.63,;9.49,-33.17,;8.16,-33.94,;6.83,-33.17,;10.81,-33.94,;12.15,-33.18,;13.48,-33.95,;13.47,-35.49,;12.14,-36.26,;12.14,-37.8,;10.81,-35.48,;14.8,-36.27,;14.8,-37.81,;16.14,-38.58,;17.47,-37.81,;17.47,-36.26,;16.13,-35.5,;18.8,-35.49,;18.79,-33.95,;20.14,-36.25,;21.46,-35.48,;21.44,-33.95,;22.42,-32.65,;23.84,-33.18,;23.88,-34.76,;22.87,-36.02,;24.21,-35.51,;24.16,-34.03,;25.64,-34.42,;25.33,-32.72,;22.83,-33.57,)|
Structure:
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