BDBM50196961 CHEMBL246174::N2-(2-(trifluoromethylthio)benzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine

SMILES: NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+]([O-])=O)CC1

InChI Key: InChIKey=IZUBUBBDKDIPKI-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 = 50196961   

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))	BDBM50196961 (CHEMBL246174 | N2-(2-(trifluoromethylthio)benzyl)-...) Show SMILES NCC1CCC(CNc2nc(NCc3ccccc3SC(F)(F)F)ncc2[N+]([O-])=O)CC1 |(21.67,-14.36,;21.67,-12.82,;20.34,-12.05,;19,-12.82,;17.68,-12.05,;17.68,-10.51,;16.35,-9.75,;16.35,-8.21,;15.01,-7.44,;13.67,-8.21,;12.34,-7.44,;11,-8.21,;9.67,-7.44,;8.34,-8.21,;7.01,-7.43,;5.67,-8.2,;5.67,-9.74,;7.01,-10.51,;8.34,-9.74,;9.68,-10.51,;9.68,-12.05,;9.67,-13.58,;11.22,-12.05,;8.14,-12.05,;12.34,-5.9,;13.67,-5.12,;15,-5.89,;16.34,-5.11,;17.68,-5.88,;16.33,-3.57,;19.01,-9.73,;20.34,-10.51,)| Show InChI InChI=1S/C20H25F3N6O2S/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	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	6	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