BDBM50196972 CHEMBL248183::N2-(2-(trifluoromethoxy)benzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine

SMILES: NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+]([O-])=O)CC1

InChI Key: InChIKey=HKOWATVSFKRXRW-UHFFFAOYSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50196972   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Protein kinase C theta type (Homo sapiens (Human))	BDBM50196972 (CHEMBL248183 | N2-(2-(trifluoromethoxy)benzyl)-N4-...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(34.71,-3.87,;34.71,-2.33,;33.38,-1.56,;32.04,-2.32,;30.71,-1.56,;30.72,-.02,;29.38,.75,;29.38,2.29,;28.05,3.05,;26.71,2.28,;25.37,3.05,;24.04,2.28,;22.71,3.05,;21.37,2.29,;20.04,3.06,;18.71,2.29,;18.71,.75,;20.05,-.02,;21.38,.75,;22.71,-.01,;22.72,-1.55,;22.7,-3.09,;24.26,-1.56,;21.18,-1.56,;25.38,4.6,;26.7,5.37,;28.04,4.6,;29.38,5.38,;30.71,4.62,;29.37,6.92,;32.04,.76,;33.38,-.02,)| Show InChI InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of PKCtheta by FP assay				Bioorg Med Chem Lett 17: 225-30 (2006) Article DOI: 10.1016/j.bmcl.2006.09.056 BindingDB Entry DOI: 10.7270/Q2PC3211
					More data for this Ligand-Target Pair