BDBM50399488 CHEMBL2179808

SMILES: Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccc(cc3)C#N)c12)[C@@H]1CCCN(C1)C(=O)C=C

InChI Key: InChIKey=CAUULLGPZQNYLT-JOCHJYFZSA-N

Data: 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 1 hit for monomerid = 50399488   

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))	BDBM50399488 (CHEMBL2179808) Show SMILES Nc1ncnc2n(nc(-c3cccc(c3)C(=O)NCc3ccc(cc3)C#N)c12)[C@@H]1CCCN(C1)C(=O)C=C |r| Show InChI InChI=1S/C28H26N8O2/c1-2-23(37)35-12-4-7-22(16-35)36-27-24(26(30)32-17-33-27)25(34-36)20-5-3-6-21(13-20)28(38)31-15-19-10-8-18(14-29)9-11-19/h2-3,5-6,8-11,13,17,22H,1,4,7,12,15-16H2,(H,31,38)(H2,30,32,33)/t22-/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	4.08E+3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Covalent inhibition of ITK in presence of 1 mM ATP				J Med Chem 55: 10047-63 (2012) Article DOI: 10.1021/jm301190s BindingDB Entry DOI: 10.7270/Q2M32WWD
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