BDBM50443180 CHEMBL3086536

SMILES: CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1

InChI Key: InChIKey=WIUYFJQWJMBTCE-MOPGFXCFSA-N

Data: 1 KI  1 IC50

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 2 hits for monomerid = 50443180   

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))	BDBM50443180 (CHEMBL3086536) Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.700	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				3D Structure (crystal)
Tyrosine-protein kinase ITK/TSK (Homo sapiens (Human))	BDBM50443180 (CHEMBL3086536) Show SMILES CN(C)Cc1ccc(cc1)[C@H]1C[C@@H]1C(=O)Nc1nc2ccc(cc2s1)-c1cn[nH]c1 |r| Show InChI InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	91	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				3D Structure (crystal)