BDBM50279743 CHEMBL4170479

SMILES: NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1

InChI Key: InChIKey=RQBXIYXQKQNKEN-UHFFFAOYSA-N

Data: 3 KI

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 3 hits for monomerid = 50279743   

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
Serine/threonine-protein kinase pknB (Mycobacterium tuberculosis)	BDBM50279743 (CHEMBL4170479) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate afte...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2) (Homo sapiens (Human))	BDBM50279743 (CHEMBL4170479) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of hog kidney renin at 10e-9 M concentration				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase PknA (Mycobacterium tuberculosis (strain ATCC 25618 / H3...)	BDBM50279743 (CHEMBL4170479) Show SMILES NS(=O)(=O)c1ccc(s1)-c1nccc(Nc2cc([nH]n2)C2CC2)n1 Show InChI InChI=1S/C14H14N6O2S2/c15-24(21,22)13-4-3-10(23-13)14-16-6-5-11(18-14)17-12-7-9(19-20-12)8-1-2-8/h3-8H,1-2H2,(H2,15,21,22)(H2,16,17,18,19,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	18	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc Curated by ChEMBL					Assay Description Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrat...				ACS Med Chem Lett 8: 1224-1229 (2017) Article DOI: 10.1021/acsmedchemlett.7b00239 BindingDB Entry DOI: 10.7270/Q2183910
					More data for this Ligand-Target Pair