Reaction Details  Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM50565986
Substrate
n/a
Meas. Tech.
ChEMBL_2094316 (CHEMBL4775579)
IC50
14000±n/a nM
Citation
 Liu, C; Lin, J; Langevine, C; Smith, D; Li, J; Tokarski, JS; Khan, J; Ruzanov, M; Strnad, J; Zupa-Fernandez, A; Cheng, L; Gillooly, KM; Shuster, D; Zhang, Y; Thankappan, A; McIntyre, KW; Chaudhry, C; Elzinga, PA; Chiney, M; Chimalakonda, A; Lombardo, LJ; Macor, JE; Carter, PH; Burke, JR; Weinstein, DS Discovery of BMS-986202: A Clinical Tyk2 Inhibitor that Binds to Tyk2 JH2. J Med Chem 64:677-694 (2021) [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:
BDBM50565986
Synonyms:
CHEMBL4789639
Type:
Small organic molecule
Emp. Form.:
C22H21FN6O3
Mol. Mass.:
439.4574
SMILES:
[2H]C([2H])([2H])NC(=O)c1cnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncc(F)cn2)c1OC
Structure:
Search PDB for entries with ligand similarity: