BDBM50443185 CHEMBL3086330

SMILES: COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cnn(C)c1

InChI Key: InChIKey=JZGAYLCRVBPMQG-MSOLQXFVSA-N

Data: 1 KI  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 2 hits for monomerid = 50443185   

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
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50443185 (CHEMBL3086330) Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cnn(C)c1 |r| Show InChI InChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	43	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd Curated by ChEMBL					Assay Description Inhibition of full length GST-tagged ITK (unknown origin) using Ac-EFPIYDFLPAKKK-NH2 as substrate after 35 mins by LC/MS analysis				Bioorg Med Chem Lett 23: 6331-5 (2013) Article DOI: 10.1016/j.bmcl.2013.09.069 BindingDB Entry DOI: 10.7270/Q2GX4D16
					More data for this Ligand-Target Pair
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50443185 (CHEMBL3086330) Show SMILES COc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cnn(C)c1 |r| Show InChI InChI=1S/C22H20N4O2S/c1-26-12-15(11-23-26)14-5-8-19-20(9-14)29-22(24-19)25-21(27)18-10-17(18)13-3-6-16(28-2)7-4-13/h3-9,11-12,17-18H,10H2,1-2H3,(H,24,25,27)/t17-,18+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Evotec (UK) Ltd Curated by ChEMBL					Assay Description Inhibition of ITK in human Jurkat cells assessed as inhibition of PLC-gamma1 phosphorylation by immuno-detection assay				Bioorg Med Chem Lett 23: 6331-5 (2013) Article DOI: 10.1016/j.bmcl.2013.09.069 BindingDB Entry DOI: 10.7270/Q2GX4D16
					More data for this Ligand-Target Pair