BDBM50086268 CHEMBL3425867

SMILES: COc1cc(ccc1N)-c1cnc2c(snc2c1)N1CCOCC1

InChI Key: InChIKey=AAUCXXCMBFZYRT-UHFFFAOYSA-N

Data: 3 Kd

PDB links: 1 PDB ID matches this monomer.

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 = 50086268   

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
Mast/stem cell growth factor receptor Kit (Homo sapiens (Human))	BDBM50086268 (CHEMBL3425867) Show SMILES COc1cc(ccc1N)-c1cnc2c(snc2c1)N1CCOCC1 Show InChI InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	n/a	4.5	n/a	n/a	n/a	n/a	n/a
Stanford University Curated by ChEMBL					Assay Description Inhibition of wild-type human partial length KIT (I571 to D952 residues) expressed in bacterial expression system by ATP-site competition binding ass...				J Med Chem 61: 6178-6192 (2018) Article DOI: 10.1021/acs.jmedchem.8b00613 BindingDB Entry DOI: 10.7270/Q21J9DB9
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase GAK (Homo sapiens (Human))	BDBM50086268 (CHEMBL3425867) Show SMILES COc1cc(ccc1N)-c1cnc2c(snc2c1)N1CCOCC1 Show InChI InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a
KU Leuven Curated by ChEMBL					Assay Description Binding affinity to human GAK fused to T7 bacteriophage expressed in Escherichia coli BL21 after 1 hr by qPCR analysis				J Med Chem 58: 3393-410 (2015) Article DOI: 10.1021/jm501759m BindingDB Entry DOI: 10.7270/Q2XD13D4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Serine/threonine-protein kinase GAK (Homo sapiens (Human))	BDBM50086268 (CHEMBL3425867) Show SMILES COc1cc(ccc1N)-c1cnc2c(snc2c1)N1CCOCC1 Show InChI InChI=1S/C17H18N4O2S/c1-22-15-9-11(2-3-13(15)18)12-8-14-16(19-10-12)17(24-20-14)21-4-6-23-7-5-21/h2-3,8-10H,4-7,18H2,1H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a
Stanford University Curated by ChEMBL					Assay Description Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR				J Med Chem 61: 6178-6192 (2018) Article DOI: 10.1021/acs.jmedchem.8b00613 BindingDB Entry DOI: 10.7270/Q21J9DB9
					More data for this Ligand-Target Pair				3D Structure (crystal)