BDBM290167 US9573958, Compound 113

SMILES: CC(C)(CN)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12

InChI Key: InChIKey=VQIGCSYDTCTBCH-NWNNTGRJSA-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 = 290167   

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))	BDBM290167 (US9573958, Compound 113) Show SMILES CC(C)(CN)C=C(C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccc(s2)C(F)F)nc2ccccc12 |w:5.4| Show InChI InChI=1S/C26H28F2N6O2S/c1-26(2,15-30)12-16(13-29)24(36)33-11-5-6-17(33)14-34-19-8-4-3-7-18(19)31-25(34)32-23(35)21-10-9-20(37-21)22(27)28/h3-4,7-10,12,17,22H,5-6,11,14-15,30H2,1-2H3,(H,31,32,35)/b16-12+/t17-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	2.30	n/a	n/a	n/a	n/a	7.5	n/a
PRINCIPIA BIOPHARMA, INC. US Patent					Assay Description The ability of the compounds of the present disclosure to inhibit ITK was measured using the Caliper assay format, which is an electrophoretic separa...				US Patent US9573958 (2017) BindingDB Entry DOI: 10.7270/Q2M047GW
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