Reaction Details  Report a problem with these data
Target
Cytochrome P450 2C19
Ligand
BDBM50194720
Substrate
n/a
Meas. Tech.
ChEMBL_1616881 (CHEMBL3858950)
IC50
32200±n/a nM
Citation
 Watterson, SH; De Lucca, GV; Shi, Q; Langevine, CM; Liu, Q; Batt, DG; Beaudoin Bertrand, M; Gong, H; Dai, J; Yip, S; Li, P; Sun, D; Wu, DR; Wang, C; Zhang, Y; Traeger, SC; Pattoli, MA; Skala, S; Cheng, L; Obermeier, MT; Vickery, R; Discenza, LN; D'Arienzo, CJ; Zhang, Y; Heimrich, E; Gillooly, KM; Taylor, TL; Pulicicchio, C; McIntyre, KW; Galella, MA; Tebben, AJ; Muckelbauer, JK; Chang, C; Rampulla, R; Mathur, A; Salter-Cid, L; Barrish, JC; Carter, PH; Fura, A; Burke, JR; Tino, JA Discovery of 6-Fluoro-5-(R)-(3-(S)-(8-fluoro-1-methyl-2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-2-methylphenyl)-2-(S)-(2-hydroxypropan-2-yl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxamide (BMS-986142): A Reversible Inhibitor of Bruton's Tyrosine Kinase (BTK) Conformationally Constrained by Two Locke J Med Chem 59:9173-9200 (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:
BDBM50194720
Synonyms:
CHEMBL3900554
Type:
Small organic molecule
Emp. Form.:
C32H30F2N4O4
Mol. Mass.:
572.6018
SMILES:
[H][C@@]1(CCc2c(C1)[nH]c1c(cc(F)c(-c3cccc(c3C)-n3c(=O)n(C)c4c(F)cccc4c3=O)c21)C(O)=N)C(C)(C)O |r,wU:1.0,(7.64,3.3,;7.24,1.81,;5.84,2.47,;4.58,1.59,;4.71,.05,;6.1,-.6,;7.37,.28,;4.84,-1.48,;3.3,-1.34,;2.9,-2.83,;1.41,-3.22,;.33,-2.13,;-1.16,-2.53,;.73,-.64,;-.36,.45,;.05,1.93,;-1.04,3.03,;-2.53,2.63,;-2.93,1.15,;-1.85,.05,;-2.25,-1.43,;-4.42,.75,;-4.82,-.73,;-3.74,-1.83,;-6.31,-1.13,;-6.71,-2.62,;-7.4,-.04,;-8.89,-.43,;-9.29,-1.92,;-9.97,.66,;-9.57,2.15,;-8.08,2.54,;-6.99,1.45,;-5.51,1.84,;-5.1,3.33,;2.22,-.25,;3.99,-3.92,;5.48,-3.53,;3.58,-5.41,;8.77,1.67,;8.91,3.21,;8.63,.14,;10.3,1.53,)|
Structure:
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