Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase JAK1' and Ligand = 'BDBM229418'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM229418 (US9328099, 40-33) Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C1(CC#N)CCC(CC1)Nc1ccc(F)cc1F |(3.9,-5.21,;4.67,-3.88,;6.21,-3.88,;3.9,-2.55,;4.37,-1.08,;3.13,-.18,;1.88,-1.08,;2.36,-2.55,;1.27,-3.64,;-.22,-3.24,;-.62,-1.75,;-2.1,-1.35,;-3.19,-2.44,;-2.8,-3.93,;-3.88,-5.02,;-1.31,-4.33,;3.13,1.36,;4.46,2.13,;4.46,3.67,;4.46,5.21,;1.79,.59,;.46,1.36,;.46,2.9,;1.79,3.67,;3.13,2.9,;-.87,3.67,;-2.21,2.9,;-2.21,1.36,;-3.54,.59,;-4.87,1.36,;-6.21,.59,;-4.87,2.9,;-3.54,3.67,;-3.54,5.21,)| Show InChI InChI=1S/C23H22F3N7O/c24-14-1-2-19(18(25)11-14)30-15-3-6-23(7-4-15,8-9-27)33-13-17(21(28)34)22(32-33)31-16-5-10-29-20(26)12-16/h1-2,5,10-13,15,30H,3-4,6-8H2,(H2,28,34)(H,29,31,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	25
Merck Sharp & Dohme Corp. US Patent					Assay Description The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...				US Patent US9328099 (2016) BindingDB Entry DOI: 10.7270/Q2M61J42
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