Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase JAK2' and Ligand = 'BDBM229434'   

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 JAK2 (Homo sapiens (Human))	BDBM229434 (US9328099, 40-59) Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C1(CC#N)CCC(CC1)Nc1ccc(O)cc1 |(4.42,-5.21,;5.19,-3.88,;6.73,-3.88,;4.42,-2.55,;4.9,-1.08,;3.65,-.18,;2.41,-1.08,;2.88,-2.55,;1.79,-3.64,;.31,-3.24,;-.09,-1.75,;-1.58,-1.35,;-2.67,-2.44,;-2.27,-3.93,;-.78,-4.33,;-4.16,-2.04,;-3.84,-.53,;-4.63,-3.51,;-5.62,-1.57,;-6.77,-2.6,;-6.1,-.1,;3.65,1.36,;4.99,2.13,;4.99,3.67,;4.99,5.21,;2.32,.59,;.99,1.36,;.99,2.9,;2.32,3.67,;3.65,2.9,;-.35,3.67,;-1.68,2.9,;-3.02,3.67,;-4.35,2.9,;-4.35,1.36,;-5.68,.59,;-3.02,.59,;-1.68,1.36,)| Show InChI InChI=1S/C25H26F2N6O4S/c26-24(27)38(36,37)20-7-3-17(4-8-20)31-23-21(22(29)35)15-33(32-23)25(13-14-28)11-9-18(10-12-25)30-16-1-5-19(34)6-2-16/h1-8,15,18,24,30,34H,9-13H2,(H2,29,35)(H,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	3	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
					More data for this Ligand-Target Pair