Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50042920   

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/JAK2 (Homo sapiens (Human))	BDBM50355501 (INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...) Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	31	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433253 (CHEMBL2376143) Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1cn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C23H20ClN7O2/c1-12(23(33)31-9-13(6-25)10-31)28-22(32)16-7-26-21-20(16)29-18(8-27-21)17-11-30(2)19-5-14(24)3-4-15(17)19/h3-5,7-8,11-13H,9-10H2,1-2H3,(H,26,27)(H,28,32)/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50426601 (CHEMBL2325895) Show SMILES CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(nc12)C1CC1)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C20H24N6O2/c1-20(2,3)16(19(28)26-9-11(6-21)10-26)25-18(27)13-7-22-17-15(13)24-14(8-23-17)12-4-5-12/h7-8,11-12,16H,4-5,9-10H2,1-3H3,(H,22,23)(H,25,27)/t16-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433254 (CHEMBL2376040) Show SMILES COc1cc(cc(OC)c1OC)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r| Show InChI InChI=1S/C23H24N6O5/c1-12(23(31)29-10-13(7-24)11-29)27-22(30)15-8-25-21-19(15)28-16(9-26-21)14-5-17(32-2)20(34-4)18(6-14)33-3/h5-6,8-9,12-13H,10-11H2,1-4H3,(H,25,26)(H,27,30)/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433249 (CHEMBL2376147) Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(F)ccc12)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C22H19FN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433247 (CHEMBL2376149) Show SMILES COc1ccc2c(nn(C)c2c1)-c1cnc2[nH]cc(C(=O)N[C@H](C)C(=O)N3CC(C3)C#N)c2n1 |r| Show InChI InChI=1S/C23H22N8O3/c1-12(23(33)31-10-13(7-24)11-31)27-22(32)16-8-25-21-20(16)28-17(9-26-21)19-15-5-4-14(34-3)6-18(15)30(2)29-19/h4-6,8-9,12-13H,10-11H2,1-3H3,(H,25,26)(H,27,32)/t12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433240 (CHEMBL2376157) Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2cc(F)ccc12)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C21H17FN8O2/c1-11(21(32)29-7-12(4-23)8-29)27-20(31)14-5-24-19-17(14)28-15(6-25-19)18-16-3-2-13(22)9-30(16)10-26-18/h2-3,5-6,9-12H,7-8H2,1H3,(H,24,25)(H,27,31)/t11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.86E+3	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433239 (CHEMBL2376158) Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1ncn2cc(F)cc(F)c12)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C21H16F2N8O2/c1-10(21(33)30-6-11(3-24)7-30)28-20(32)13-4-25-19-16(13)29-15(5-26-19)17-18-14(23)2-12(22)8-31(18)9-27-17/h2,4-5,8-11H,6-7H2,1H3,(H,25,26)(H,28,32)/t10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433244 (CHEMBL2376152) Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)cc(F)c12)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C22H18ClFN8O2/c1-10(22(34)32-8-11(5-25)9-32)28-21(33)13-6-26-20-18(13)29-15(7-27-20)19-17-14(24)3-12(23)4-16(17)31(2)30-19/h3-4,6-7,10-11H,8-9H2,1-2H3,(H,26,27)(H,28,33)/t10-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1/JAK2 (Homo sapiens (Human))	BDBM50433252 (CHEMBL2376144) Show SMILES C[C@@H](NC(=O)c1c[nH]c2ncc(nc12)-c1nn(C)c2cc(Cl)ccc12)C(=O)N1CC(C1)C#N |r| Show InChI InChI=1S/C22H19ClN8O2/c1-11(22(33)31-9-12(6-24)10-31)27-21(32)15-7-25-20-19(15)28-16(8-26-20)18-14-4-3-13(23)5-17(14)30(2)29-18/h3-5,7-8,11-12H,9-10H2,1-2H3,(H,25,26)(H,27,32)/t11-/m1/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Hoffmann-La Roche Curated by ChEMBL					Assay Description Inhibition of JAK2/1 in human T cells expressing CD3 assessed as inhibition of IFNgamma-stimulated STAT1 phosphorylation				Bioorg Med Chem Lett 23: 2793-800 (2013) Article DOI: 10.1016/j.bmcl.2013.02.012 BindingDB Entry DOI: 10.7270/Q2QR4ZG3
					More data for this Ligand-Target Pair