Compile Data Set for Download or QSAR

Found 134 hits with Last Name = 'liosi' and Initial = 'me'   

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))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00283 BindingDB Entry DOI: 10.7270/Q21G0R8F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM476986 (Inhibitor 17 of SARS-CoV-2 Mpro | Inhibitor 7 of S...) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C23H16ClF3N4O4/c24-15-6-13(7-17(9-15)35-5-3-23(25,26)27)18-8-14(19-11-29-22(34)30-20(19)32)12-31(21(18)33)16-2-1-4-28-10-16/h1-2,4,6-12H,3,5H2,(H2,29,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	25	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476992 (Inhibitor 12 of SARS-CoV-2 Mpro | US20240092759, C...) Show SMILES Clc1sccc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H16Cl2N4O4S/c26-17-6-15(7-19(9-17)35-13-14-3-5-36-22(14)27)20-8-16(21-11-29-25(34)30-23(21)32)12-31(24(20)33)18-2-1-4-28-10-18/h1-12H,13H2,(H2,29,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476998 (Inhibitor 18 of SARS-CoV-2 Mpro | US20240092759, C...) Show SMILES Fc1c(Cl)cc(cc1OCc1ccccc1Cl)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C27H17Cl2FN4O4/c28-21-6-2-1-4-15(21)14-38-23-10-16(9-22(29)24(23)30)19-8-17(20-12-32-27(37)33-25(20)35)13-34(26(19)36)18-5-3-7-31-11-18/h1-13H,14H2,(H2,32,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476984 (Inhibitor 16 of SARS-CoV-2 Mpro | Inhibitor 6 of S...) Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C24H19ClN4O4/c25-17-6-15(7-19(9-17)33-13-14-3-4-14)20-8-16(21-11-27-24(32)28-22(21)30)12-29(23(20)31)18-2-1-5-26-10-18/h1-2,5-12,14H,3-4,13H2,(H2,27,28,30,32)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476995 (Inhibitor 15 of SARS-CoV-2 Mpro) Show SMILES FC(F)(F)c1ncsc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H15ClF3N5O4S/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	38	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476993 (Inhibitor 13 of SARS-CoV-2 Mpro) Show SMILES Cc1scnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O4S/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476999 (Inhibitor 19 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ccccc4Cl)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C28H19Cl2FN4O4/c1-34-14-21(26(36)33-28(34)38)18-9-20(27(37)35(13-18)19-6-4-8-32-12-19)17-10-23(30)25(31)24(11-17)39-15-16-5-2-3-7-22(16)29/h2-14H,15H2,1H3,(H,33,36,38)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484209 (Inhibitor 17 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCCC(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C24H18ClF3N4O4/c1-31-13-20(21(33)30-23(31)35)15-9-19(22(34)32(12-15)17-3-2-5-29-11-17)14-7-16(25)10-18(8-14)36-6-4-24(26,27)28/h2-3,5,7-13H,4,6H2,1H3,(H,30,33,35)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	59	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484208 (Inhibitor 16 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)cc(OCC4CC4)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C25H21ClN4O4/c1-29-13-22(23(31)28-25(29)33)17-9-21(24(32)30(12-17)19-3-2-6-27-11-19)16-7-18(26)10-20(8-16)34-14-15-4-5-15/h2-3,6-13,15H,4-5,14H2,1H3,(H,28,31,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484213 (Inhibitor 21 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4scnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C26H16ClF4N5O4S/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	61	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476988 (Inhibitor 9 of SARS-CoV-2 Mpro) Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C28H19ClN4O3/c1-18-27(32-17-36-18)16-35-24-10-20(9-22(29)12-24)26-11-21(25-7-3-2-5-19(25)13-30)15-33(28(26)34)23-6-4-8-31-14-23/h2-12,14-15,17H,16H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	83	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476990 (Inhibitor 10 of SARS-CoV-2 Mpro | US20240092759, C...) Show SMILES Cc1ocnc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(29-13-36-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	85	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476994 (Inhibitor 14 of SARS-CoV-2 Mpro) Show SMILES FC(F)(F)c1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H15ClF3N5O5/c26-15-4-13(5-17(7-15)38-11-20-21(25(27,28)29)32-12-39-20)18-6-14(19-9-31-24(37)33-22(19)35)10-34(23(18)36)16-2-1-3-30-8-16/h1-10,12H,11H2,(H2,31,33,35,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	105	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476982 (Inhibitor 5 of SARS-CoV-2 Mpro | US20240092759, Co...) Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C23H19ClN4O4/c1-2-6-32-18-8-14(7-16(24)10-18)19-9-15(20-12-26-23(31)27-21(20)29)13-28(22(19)30)17-4-3-5-25-11-17/h3-5,7-13H,2,6H2,1H3,(H2,26,27,29,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476981 (Inhibitor 4 of SARS-CoV-2 Mpro | US20240092759, Co...) Show SMILES FC(F)(F)CCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C26H17ClF3N3O2/c27-20-10-18(11-22(13-20)35-9-7-26(28,29)30)24-12-19(23-6-2-1-4-17(23)14-31)16-33(25(24)34)21-5-3-8-32-15-21/h1-6,8,10-13,15-16H,7,9H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	120	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM484212 (Inhibitor 20 of SARS-CoV-2 Mpro) Show SMILES Cn1cc(-c2cc(-c3cc(Cl)c(F)c(OCc4ocnc4C(F)(F)F)c3)c(=O)n(c2)-c2cccnc2)c(=O)[nH]c1=O Show InChI InChI=1S/C26H16ClF4N5O5/c1-35-10-17(23(37)34-25(35)39)14-5-16(24(38)36(9-14)15-3-2-4-32-8-15)13-6-18(27)21(28)19(7-13)40-11-20-22(26(29,30)31)33-12-41-20/h2-10,12H,11H2,1H3,(H,34,37,39)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476991 (Inhibitor 11 of SARS-CoV-2 Mpro) Show SMILES Cc1ncoc1COc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1c[nH]c(=O)[nH]c1=O Show InChI InChI=1S/C25H18ClN5O5/c1-14-22(36-13-29-14)12-35-19-6-15(5-17(26)8-19)20-7-16(21-10-28-25(34)30-23(21)32)11-31(24(20)33)18-3-2-4-27-9-18/h2-11,13H,12H2,1H3,(H2,28,30,32,34)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	131	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476977 (Inhibitor 2 of SARS-CoV-2 Mpro | US20240092759, Co...) Show SMILES CCCOc1cc(Cl)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Replicase polyprotein 1ab (2019-nCoV)	BDBM476978 (Inhibitor 3 of SARS-CoV-2 Mpro | US20240092759, Co...) Show SMILES Clc1cc(OCC2CC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C27H20ClN3O2/c28-22-10-20(11-24(13-22)33-17-18-7-8-18)26-12-21(25-6-2-1-4-19(25)14-29)16-31(27(26)32)23-5-3-9-30-15-23/h1-6,9-13,15-16,18H,7-8,17H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase 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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid PDB UniChem Patents Similars	DrugBank PDB Article PubMed	n/a	n/a	274	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00283 BindingDB Entry DOI: 10.7270/Q21G0R8F
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM476987 (Inhibitor 8 of SARS-CoV-2 Mpro) Show SMILES Clc1cc(OCC2CCCC2)cc(c1)-c1cc(cn(-c2cccnc2)c1=O)-c1ccccc1C#N Show InChI InChI=1S/C29H24ClN3O2/c30-24-12-22(13-26(15-24)35-19-20-6-1-2-7-20)28-14-23(27-10-4-3-8-21(27)16-31)18-33(29(28)34)25-9-5-11-32-17-25/h3-5,8-15,17-18,20H,1-2,6-7,19H2	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	328	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	2.96E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of wild type full length human JAK2 (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubated in buffer with compound ...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.11E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of full length human C-terminal FLAG-tagged JAK2 V617F mutant (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubate...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514902 (CHEMBL4476380) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	4.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of wild type full length human JAK2 (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubated in buffer with compound ...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514902 (CHEMBL4476380) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of full length human C-terminal FLAG-tagged JAK2 V617F mutant (1 to 1132 residues) autophosphorylation expressed in HEK293T cells incubate...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Replicase polyprotein 1ab (2019-nCoV)	BDBM50184410 (CHEBI:71013 | E-2007 | E2007 | ER-155055-90 | Fyco...) Show SMILES O=c1c(cc(cn1-c1ccccc1)-c1ccccn1)-c1ccccc1C#N Show InChI InChI=1S/C23H15N3O/c24-15-17-8-4-5-11-20(17)21-14-18(22-12-6-7-13-25-22)16-26(23(21)27)19-9-2-1-3-10-19/h1-14,16H	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.75E+5	n/a	n/a	n/a	n/a	n/a	n/a
Yale University					Assay Description Purified protein is diluted in reaction buffer to 100 nM in an opaque 96-well plate. The protein is incubated with or without compound in DMSO at dif...				ACS Med Chem Lett 12: 1325-1332 (2021) Article DOI: 10.1021/acsmedchemlett.1c00326 BindingDB Entry DOI: 10.7270/Q24J0J74
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514900 (CHEMBL4455581) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccccn1 Show InChI InChI=1S/C14H14N8O3S/c15-12-20-13(18-9-4-6-10(7-5-9)26(16,24)25)21-22(12)14(23)19-11-3-1-2-8-17-11/h1-8H,(H2,16,24,25)(H,17,19,23)(H3,15,18,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	3.05E+4	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514901 (CHEMBL4525245) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C18H17N7O5S/c19-16-23-17(21-12-6-8-14(9-7-12)31(20,29)30)24-25(16)18(28)22-13-4-1-11(2-5-13)3-10-15(26)27/h1-10H,(H,22,28)(H,26,27)(H2,20,29,30)(H3,19,21,23,24)/b10-3+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	180	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain V617F mutant (536 to 812 residues) expre...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514902 (CHEMBL4476380) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	4.23E+4	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagged JAK2 JH1 domain (840 to 1132 residues) expressed in baculovirus in...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514902 (CHEMBL4476380) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	310	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	456	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514903 (CHEMBL4475907) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccccc1 Show InChI InChI=1S/C15H15N7O3S/c16-13-20-14(18-11-6-8-12(9-7-11)26(17,24)25)21-22(13)15(23)19-10-4-2-1-3-5-10/h1-9H,(H,19,23)(H2,17,24,25)(H3,16,18,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514904 (CHEMBL4519945) Show SMILES COC(=O)COc1ccc(NC(=O)n2nc(Nc3ccc(cc3)S(N)(=O)=O)nc2N)cc1 Show InChI InChI=1S/C18H19N7O6S/c1-30-15(26)10-31-13-6-2-12(3-7-13)22-18(27)25-16(19)23-17(24-25)21-11-4-8-14(9-5-11)32(20,28)29/h2-9H,10H2,1H3,(H,22,27)(H2,20,28,29)(H3,19,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514905 (CHEMBL4453849) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1cccnc1 Show InChI InChI=1S/C14H14N8O3S/c15-12-20-13(18-9-3-5-11(6-4-9)26(16,24)25)21-22(12)14(23)19-10-2-1-7-17-8-10/h1-8H,(H,19,23)(H2,16,24,25)(H3,15,18,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	1.23E+4	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514901 (CHEMBL4525245) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C18H17N7O5S/c19-16-23-17(21-12-6-8-14(9-7-12)31(20,29)30)24-25(16)18(28)22-13-4-1-11(2-5-13)3-10-15(26)27/h1-10H,(H,22,28)(H,26,27)(H2,20,29,30)(H3,19,21,23,24)/b10-3+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	374	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514906 (CHEMBL4437716) Show SMILES Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc1cccc(OCC(O)=O)c1 Show InChI InChI=1S/C18H15N7O4/c19-9-11-4-6-12(7-5-11)21-17-23-16(20)25(24-17)18(28)22-13-2-1-3-14(8-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	4.00E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514907 (CHEMBL4449644) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O Show InChI InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	346	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	670	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagged JAK2 JH1 domain (840 to 1132 residues) expressed in baculovirus in...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	220	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human JAK2 (kinase domain 2/JH1 catalytic domain) by competitive binding assay				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514901 (CHEMBL4525245) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C18H17N7O5S/c19-16-23-17(21-12-6-8-14(9-7-12)31(20,29)30)24-25(16)18(28)22-13-4-1-11(2-5-13)3-10-15(26)27/h1-10H,(H,22,28)(H,26,27)(H2,20,29,30)(H3,19,21,23,24)/b10-3+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagged JAK2 JH1 domain (840 to 1132 residues) expressed in baculovirus in...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	490	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514901 (CHEMBL4525245) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(\C=C\C(O)=O)cc1 Show InChI InChI=1S/C18H17N7O5S/c19-16-23-17(21-12-6-8-14(9-7-12)31(20,29)30)24-25(16)18(28)22-13-4-1-11(2-5-13)3-10-15(26)27/h1-10H,(H,22,28)(H,26,27)(H2,20,29,30)(H3,19,21,23,24)/b10-3+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514907 (CHEMBL4449644) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(cc1)-c1nc(co1)C(O)=O Show InChI InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	290	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514902 (CHEMBL4476380) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)Nc1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	540	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain V617F mutant (536 to 812 residues) expre...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	600	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain V617F mutant (536 to 812 residues) expre...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM25017 (2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimeth...) Show SMILES CC(C)CCN1C(C)C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc12 Show InChI InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50366480 (ADENOSINE TRIPHOSPHATE | ATP) Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to 6XHis-tagged human JAK2 JH2 domain V617F mutant (513 to 827 residues) expressed in baculovirus infected Sf9 cells by MANT-ATP bin...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50514908 (CHEMBL4539227) Show SMILES Nc1nc(Nc2ccc(cc2)C#N)nn1C(=O)Nc1ccc(OCC(O)=O)cc1 Show InChI InChI=1S/C18H15N7O4/c19-9-11-1-3-12(4-2-11)21-17-23-16(20)25(24-17)18(28)22-13-5-7-14(8-6-13)29-10-15(26)27/h1-8H,10H2,(H,22,28)(H,26,27)(H3,20,21,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	643	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xHis-tagged JAK2 JH2 pseudokinase domain (536 to 812 residues) expresse...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM6866 (1-Acyl-1H-[1,2,4]triazole-3,5-diamine Analogue 3b ...) Show SMILES Nc1nc(Nc2ccc(cc2)S(N)(=O)=O)nn1C(=O)c1c(F)cccc1F Show InChI InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	94	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Binding affinity to human C-terminal His8-tagged JAK2 pseudokinase (513 to 827 residues) expressed in baculovirus infected Hi-5 cells by intrinsic tr...				J Med Chem 63: 5324-5340 (2020) Article DOI: 10.1021/acs.jmedchem.0c00192 BindingDB Entry DOI: 10.7270/Q2MW2MH3
					More data for this Ligand-Target Pair				3D Structure (crystal)

Displayed 1 to 50 (of 134 total )  |  Next  |  Last  >>

Jump to: