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SMILES: OCCOc1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12

InChI Key: InChIKey=VUNHOZNWETWGBW-CQSZACIVSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 458861   

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 JAK3 [795-1124] (Homo sapiens (Human))	BDBM458861 (US10759793, Example 14) Show SMILES OCCOc1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12 Show InChI InChI=1S/C21H22FN7O3/c22-18-20(25-14-4-3-8-28(13-14)17(31)6-7-23)26-19(27-21(18)32-11-10-30)15-12-24-29-9-2-1-5-16(15)29/h1-2,5,9,12,14,30H,3-4,6,8,10-11,13H2,(H,25,26,27)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Almirall, S.A. US Patent					Assay Description The catalytic domains of human JAK1 (aa 850-1154), JAK2 (aa 826-1132), JAK3 (aa 795-1124) and Tyk2 (aa 871-1187) were expressed as N-terminal GST-fus...				US Patent US10759793 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154] ()	BDBM458861 (US10759793, Example 14) Show SMILES OCCOc1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12 Show InChI InChI=1S/C21H22FN7O3/c22-18-20(25-14-4-3-8-28(13-14)17(31)6-7-23)26-19(27-21(18)32-11-10-30)15-12-24-29-9-2-1-5-16(15)29/h1-2,5,9,12,14,30H,3-4,6,8,10-11,13H2,(H,25,26,27)/t14-/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Almirall, S.A. US Patent					Assay Description The catalytic domains of human JAK1 (aa 850-1154), JAK2 (aa 826-1132), JAK3 (aa 795-1124) and Tyk2 (aa 871-1187) were expressed as N-terminal GST-fus...				US Patent US10759793 (2020)
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 [826-1132] (Homo sapiens (Human))	BDBM458861 (US10759793, Example 14) Show SMILES OCCOc1nc(nc(N[C@@H]2CCCN(C2)C(=O)CC#N)c1F)-c1cnn2ccccc12 Show InChI InChI=1S/C21H22FN7O3/c22-18-20(25-14-4-3-8-28(13-14)17(31)6-7-23)26-19(27-21(18)32-11-10-30)15-12-24-29-9-2-1-5-16(15)29/h1-2,5,9,12,14,30H,3-4,6,8,10-11,13H2,(H,25,26,27)/t14-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Almirall, S.A. US Patent					Assay Description The catalytic domains of human JAK1 (aa 850-1154), JAK2 (aa 826-1132), JAK3 (aa 795-1124) and Tyk2 (aa 871-1187) were expressed as N-terminal GST-fus...				US Patent US10759793 (2020)
					More data for this Ligand-Target Pair