Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50009333   

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))	BDBM50527406 (CHEMBL4588333 | US10981911, Example 45) Show SMILES Fc1ccc(CNC(=O)Cc2nc3cnc4[nH]ccc4c3n2[C@H]2CC[C@H](CC#N)CC2)cc1 |r,wU:22.24,wD:25.28,(4.15,-4.61,;4.92,-5.95,;6.47,-5.94,;7.24,-7.28,;6.46,-8.6,;7.24,-9.93,;8.78,-9.93,;9.55,-11.26,;8.78,-12.6,;11.09,-11.26,;11.86,-12.6,;11.24,-14,;12.38,-15.02,;12.38,-16.56,;13.71,-17.33,;15.04,-16.56,;16.52,-17.04,;17.43,-15.79,;16.52,-14.53,;15.04,-15.01,;13.7,-14.25,;13.38,-12.75,;14.41,-11.61,;13.94,-10.15,;14.97,-9,;16.48,-9.33,;17.52,-8.18,;19.02,-8.51,;20.53,-8.84,;16.95,-10.79,;15.93,-11.93,;4.93,-8.62,;4.16,-7.29,)| Show InChI InChI=1S/C25H25FN6O/c26-18-5-1-17(2-6-18)14-29-23(33)13-22-31-21-15-30-25-20(10-12-28-25)24(21)32(22)19-7-3-16(4-8-19)9-11-27/h1-2,5-6,10,12,15-16,19H,3-4,7-9,13-14H2,(H,28,30)(H,29,33)/t16-,19-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase 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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50527410 (CHEMBL4439418 | US10981911, Example 57) Show SMILES FC(F)(F)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:21.23,wD:24.27,(29.58,-41.12,;28.81,-42.46,;27.27,-42.46,;28.03,-41.11,;29.58,-43.79,;31.12,-43.79,;31.89,-45.12,;31.13,-46.45,;33.43,-45.12,;34.21,-46.45,;33.58,-47.85,;34.72,-48.87,;34.72,-50.42,;36.06,-51.19,;37.39,-50.42,;38.86,-50.9,;39.78,-49.64,;38.86,-48.39,;37.39,-48.87,;36.05,-48.11,;35.73,-46.61,;36.76,-45.46,;36.28,-44,;37.32,-42.86,;38.83,-43.18,;39.86,-42.04,;41.37,-42.36,;42.87,-42.7,;39.3,-44.65,;38.27,-45.79,)| Show InChI InChI=1S/C20H21F3N6O/c21-20(22,23)11-27-17(30)9-16-28-15-10-26-19-14(6-8-25-19)18(15)29(16)13-3-1-12(2-4-13)5-7-24/h6,8,10,12-13H,1-5,9,11H2,(H,25,26)(H,27,30)/t12-,13-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	39	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM387824 (N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanom...) Show SMILES CC(C)(CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)C#N |r,wU:23.26,wD:20.22,(-5.09,-2.66,;-5.49,-1.17,;-4,-1.57,;-4.72,.17,;-3.18,.17,;-2.41,1.5,;-3.18,2.83,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-7.03,-1.17,;-8.57,-1.17,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	69	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM387818 (2-(1-((1r,4r)-4-(Cyanomethyl)cyclohexyl)-1,6-dihyd...) Show SMILES CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:24.27,wD:21.23,(-4.33,5.71,;-5.1,4.37,;-6.64,4.37,;-5.87,5.71,;-4.33,3.04,;-5.1,1.71,;-4.33,.37,;-5.1,-.96,;-2.79,.37,;-2.02,-.96,;-2.65,-2.37,;-1.5,-3.4,;-1.5,-4.94,;-.17,-5.71,;1.16,-4.94,;2.63,-5.41,;3.53,-4.17,;2.63,-2.92,;1.16,-3.4,;-.17,-2.63,;-.49,-1.12,;.54,.02,;2.05,-.3,;3.08,.85,;2.6,2.31,;3.63,3.46,;5.14,3.14,;6.64,2.82,;1.09,2.63,;.06,1.49,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM387821 (N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cycl...) Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)NCCC#N |r,wU:18.21,wD:15.17,(-3.18,.17,;-2.41,1.5,;-.87,1.5,;-.1,.17,;-.72,-1.24,;.42,-2.27,;.42,-3.81,;1.75,-4.58,;3.09,-3.81,;4.55,-4.29,;5.46,-3.04,;4.55,-1.8,;3.09,-2.27,;1.75,-1.5,;1.43,0,;2.46,1.15,;3.97,.83,;5,1.97,;4.52,3.44,;5.56,4.58,;7.06,4.26,;8.57,3.94,;3.02,3.76,;1.99,2.61,;-3.18,2.83,;-4.72,2.83,;-5.49,4.17,;-7.03,4.17,;-8.57,4.17,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	90	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50527408 (CHEMBL4437638 | US10981911, Example 94) Show SMILES O=C(CC1CC1)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:20.23,wD:23.27,(54.26,-42.75,;53.5,-44.08,;51.96,-44.08,;51.18,-42.75,;51.17,-41.21,;49.84,-41.99,;54.27,-45.41,;55.81,-45.41,;56.58,-46.75,;55.96,-48.15,;57.1,-49.17,;57.1,-50.71,;58.43,-51.48,;59.76,-50.71,;61.24,-51.19,;62.15,-49.94,;61.24,-48.68,;59.76,-49.16,;58.42,-48.4,;58.1,-46.9,;59.13,-45.76,;58.66,-44.3,;59.69,-43.15,;61.2,-43.48,;62.23,-42.33,;63.74,-42.66,;65.25,-42.99,;61.67,-44.94,;60.65,-46.08,)| Show InChI InChI=1S/C22H26N6O/c23-9-7-14-3-5-16(6-4-14)28-19(13-25-20(29)11-15-1-2-15)27-18-12-26-22-17(21(18)28)8-10-24-22/h8,10,12,14-16H,1-7,11,13H2,(H,24,26)(H,25,29)/t14-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	126	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50527404 (CHEMBL4514898 | US10981911, Example 62) Show SMILES CC(C)CN1CCC(CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:26.29,wD:29.33,(7.39,-23.23,;8.93,-23.24,;9.7,-21.9,;9.69,-24.57,;11.23,-24.57,;12.01,-23.24,;13.54,-23.24,;14.31,-24.58,;13.55,-25.91,;12,-25.91,;15.85,-24.58,;16.62,-25.91,;15.85,-27.24,;18.16,-25.91,;18.93,-27.24,;18.31,-28.64,;19.45,-29.66,;19.45,-31.21,;20.78,-31.98,;22.11,-31.21,;23.59,-31.69,;24.5,-30.43,;23.59,-29.18,;22.11,-29.66,;20.77,-28.9,;20.45,-27.4,;21.48,-26.25,;21.01,-24.79,;22.04,-23.65,;23.55,-23.97,;24.59,-22.83,;26.09,-23.15,;27.6,-23.49,;24.02,-25.44,;23,-26.58,)| Show InChI InChI=1S/C27H37N7O/c1-18(2)17-33-13-9-20(10-14-33)31-25(35)15-24-32-23-16-30-27-22(8-12-29-27)26(23)34(24)21-5-3-19(4-6-21)7-11-28/h8,12,16,18-21H,3-7,9-10,13-15,17H2,1-2H3,(H,29,30)(H,31,35)/t19-,21-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	148	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50527405 (CHEMBL4456630 | US10981911, Example 26) Show SMILES O=C(Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1)N1CCC(CC1)N1CCOCC1 |r,wU:15.17,wD:18.21,(59.72,-29.37,;60.49,-28.03,;62.03,-28.03,;62.8,-29.36,;62.18,-30.76,;63.32,-31.78,;63.32,-33.33,;64.65,-34.1,;65.98,-33.33,;67.46,-33.81,;68.37,-32.55,;67.46,-31.3,;65.98,-31.78,;64.64,-31.02,;64.32,-29.52,;65.35,-28.37,;64.88,-26.92,;65.91,-25.77,;67.42,-26.09,;68.45,-24.95,;69.96,-25.28,;71.47,-25.61,;67.89,-27.56,;66.86,-28.7,;59.72,-26.7,;60.49,-25.37,;59.73,-24.04,;58.19,-24.03,;57.41,-25.37,;58.18,-26.71,;57.42,-22.7,;58.2,-21.37,;57.43,-20.04,;55.89,-20.03,;55.12,-21.36,;55.88,-22.7,)| Show InChI InChI=1S/C27H35N7O2/c28-9-5-19-1-3-21(4-2-19)34-24(31-23-18-30-27-22(26(23)34)6-10-29-27)17-25(35)33-11-7-20(8-12-33)32-13-15-36-16-14-32/h6,10,18-21H,1-5,7-8,11-17H2,(H,29,30)/t19-,21-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	243	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50527407 (CHEMBL4582390 | US10981911, Example 33) Show SMILES O[C@H]1CC[C@@H](CC1)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:23.26,4.7,wD:26.30,1.0,(24.62,-9.21,;26.16,-9.22,;26.93,-10.55,;28.47,-10.56,;29.24,-9.23,;28.47,-7.89,;26.94,-7.89,;30.78,-9.23,;31.55,-10.56,;30.78,-11.9,;33.09,-10.56,;33.86,-11.89,;33.24,-13.29,;34.38,-14.31,;34.38,-15.86,;35.71,-16.63,;37.04,-15.86,;38.52,-16.34,;39.43,-15.08,;38.52,-13.83,;37.04,-14.31,;35.7,-13.55,;35.38,-12.05,;36.41,-10.9,;35.93,-9.45,;36.97,-8.3,;38.48,-8.62,;39.51,-7.48,;41.02,-7.81,;42.53,-8.14,;38.95,-10.09,;37.92,-11.23,)| Show InChI InChI=1S/C24H30N6O2/c25-11-9-15-1-5-17(6-2-15)30-21(13-22(32)28-16-3-7-18(31)8-4-16)29-20-14-27-24-19(23(20)30)10-12-26-24/h10,12,14-18,31H,1-9,13H2,(H,26,27)(H,28,32)/t15-,16-,17-,18-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	399	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50527409 (CHEMBL4447497 | US10981911, Example 58) Show SMILES NC(=O)C12CCC(CC1)(CC2)NC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1 |r,wU:27.31,wD:30.35,(51.54,-6.32,;52.99,-6.72,;53.36,-8.17,;54.07,-5.78,;55.42,-4.48,;56.49,-4.98,;55.4,-5.91,;55.39,-7.27,;54.08,-7.23,;53.78,-4.37,;52.64,-4.97,;56.73,-6.67,;56.73,-8.21,;55.39,-8.99,;58.06,-8.99,;58.06,-10.53,;56.81,-11.41,;57.26,-12.87,;56.46,-14.2,;57.23,-15.55,;58.77,-15.57,;59.8,-16.73,;61.22,-16.11,;61.08,-14.57,;59.56,-14.23,;58.8,-12.89,;59.29,-11.44,;60.76,-10.98,;61.09,-9.48,;62.57,-9.03,;63.71,-10.07,;65.18,-9.62,;66.31,-10.67,;67.44,-11.72,;63.36,-11.57,;61.9,-12.03,)| Show InChI InChI=1S/C27H33N7O2/c28-13-5-17-1-3-18(4-2-17)34-21(32-20-16-31-24-19(23(20)34)6-14-30-24)15-22(35)33-27-10-7-26(8-11-27,9-12-27)25(29)36/h6,14,16-18H,1-5,7-12,15H2,(H2,29,36)(H,30,31)(H,33,35)/t17-,18-,26?,27?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
Janssen Research and Development Curated by ChEMBL					Assay Description Inhibition of JAK2/JAK2 in human PBMC assessed as reduction in GM-CSF-induced STAT5 phosphorylation pre-incubated for 30 mins before GM-CSF stimulati...				J Med Chem 63: 2915-2929 (2020) Article DOI: 10.1021/acs.jmedchem.9b01439 BindingDB Entry DOI: 10.7270/Q2H135FN
					More data for this Ligand-Target Pair