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SMILES: OCCNc1nc(nc(N[C@H]2CC[C@H](CC#N)CC2)c1F)-c1cnn2ccccc12

InChI Key: InChIKey=UDSFFMBHXWNXOF-SHTZXODSSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 458855   

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))	BDBM458855 (US10759793, Example 8) Show SMILES OCCNc1nc(nc(N[C@H]2CC[C@H](CC#N)CC2)c1F)-c1cnn2ccccc12 |r,wU:13.13,wD:10.9,(-6.69,6.76,;-6.21,5.3,;-4.71,4.98,;-4.23,3.51,;-2.73,3.19,;-2.25,1.73,;-.74,1.41,;.29,2.55,;-.19,4.02,;.84,5.16,;2.35,4.84,;2.82,3.38,;4.33,3.06,;5.36,4.2,;6.87,3.88,;7.9,5.02,;8.93,6.17,;4.88,5.67,;3.38,5.99,;-1.7,4.34,;-2.17,5.8,;-.27,-.06,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,)| Show InChI InChI=1S/C21H24FN7O/c22-18-20(24-10-12-30)27-19(16-13-25-29-11-2-1-3-17(16)29)28-21(18)26-15-6-4-14(5-7-15)8-9-23/h1-3,11,13-15,30H,4-8,10,12H2,(H2,24,26,27,28)/t14-,15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	10	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] ()	BDBM458855 (US10759793, Example 8) Show SMILES OCCNc1nc(nc(N[C@H]2CC[C@H](CC#N)CC2)c1F)-c1cnn2ccccc12 |r,wU:13.13,wD:10.9,(-6.69,6.76,;-6.21,5.3,;-4.71,4.98,;-4.23,3.51,;-2.73,3.19,;-2.25,1.73,;-.74,1.41,;.29,2.55,;-.19,4.02,;.84,5.16,;2.35,4.84,;2.82,3.38,;4.33,3.06,;5.36,4.2,;6.87,3.88,;7.9,5.02,;8.93,6.17,;4.88,5.67,;3.38,5.99,;-1.7,4.34,;-2.17,5.8,;-.27,-.06,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,)| Show InChI InChI=1S/C21H24FN7O/c22-18-20(24-10-12-30)27-19(16-13-25-29-11-2-1-3-17(16)29)28-21(18)26-15-6-4-14(5-7-15)8-9-23/h1-3,11,13-15,30H,4-8,10,12H2,(H2,24,26,27,28)/t14-,15-	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	16	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))	BDBM458855 (US10759793, Example 8) Show SMILES OCCNc1nc(nc(N[C@H]2CC[C@H](CC#N)CC2)c1F)-c1cnn2ccccc12 |r,wU:13.13,wD:10.9,(-6.69,6.76,;-6.21,5.3,;-4.71,4.98,;-4.23,3.51,;-2.73,3.19,;-2.25,1.73,;-.74,1.41,;.29,2.55,;-.19,4.02,;.84,5.16,;2.35,4.84,;2.82,3.38,;4.33,3.06,;5.36,4.2,;6.87,3.88,;7.9,5.02,;8.93,6.17,;4.88,5.67,;3.38,5.99,;-1.7,4.34,;-2.17,5.8,;-.27,-.06,;-1.17,-1.3,;-.27,-2.55,;1.2,-2.07,;2.53,-2.84,;3.86,-2.07,;3.86,-.53,;2.53,.24,;1.2,-.53,)| Show InChI InChI=1S/C21H24FN7O/c22-18-20(24-10-12-30)27-19(16-13-25-29-11-2-1-3-17(16)29)28-21(18)26-15-6-4-14(5-7-15)8-9-23/h1-3,11,13-15,30H,4-8,10,12H2,(H2,24,26,27,28)/t14-,15-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.700	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