BDBM50279724 CHEMBL4167265

SMILES: Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N

InChI Key: InChIKey=KCPRSPILMCRMSU-UHFFFAOYSA-N

Data: 5 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 5 hits for monomerid = 50279724   

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)	BDBM50279724 (CHEMBL4167265) Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	88	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))	BDBM50279724 (CHEMBL4167265) Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28)	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	170	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 recombinant CDK2/cyclin A (unknown origin) using MAHHRSPRKRAKKK as substrate by pyruvate kinase-lactate dehydrogenase coupled assay				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
Glycogen synthase kinase-3 beta (Homo sapiens (Human))	BDBM50279724 (CHEMBL4167265) Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	190	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 HMG-CoA reductase in rat liver microsomes				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
Proto-oncogene tyrosine-protein kinase Src (Homo sapiens (Human))	BDBM50279724 (CHEMBL4167265) Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	710	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 human plasma 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...)	BDBM50279724 (CHEMBL4167265) Show SMILES Clc1ccc2nc(nc(Nc3cc([nH]n3)C3CC3)c2c1)-c1ccc(cc1)C#N Show InChI InChI=1S/C21H15ClN6/c22-15-7-8-17-16(9-15)21(25-19-10-18(27-28-19)13-5-6-13)26-20(24-17)14-3-1-12(11-23)2-4-14/h1-4,7-10,13H,5-6H2,(H2,24,25,26,27,28)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	>4.00E+3	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