Compile Data Set for Download or QSAR

Found 521 hits with Last Name = 'johnson' and Initial = 'ta'   

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
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50200120 (CHEMBL260091 | CHIR-090 | US10875832, Compound ChI...) Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO |r| Show InChI InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50478376 (BB-78485 | CHEMBL261713) Show SMILES ONC(=O)[C@@H](Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccc2ccccc2c1 |r| Show InChI InChI=1S/C23H20N2O4S/c26-23(24-27)22(14-16-9-10-17-5-1-3-7-19(17)13-16)25-30(28,29)21-12-11-18-6-2-4-8-20(18)15-21/h1-13,15,22,25,27H,14H2,(H,24,26)/t22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50074960 ((R)-2-(3,4-Dimethoxy-5-propyl-phenyl)-4,5-dihydro-...) Show SMILES CCCc1cc(cc(OC)c1OC)C1=N[C@H](CO1)C(=O)NO |t:14| Show InChI InChI=1S/C15H20N2O5/c1-4-5-9-6-10(7-12(20-2)13(9)21-3)15-16-11(8-22-15)14(18)17-19/h6-7,11,19H,4-5,8H2,1-3H3,(H,17,18)/t11-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	50	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50483375 (CHEMBL1236446) Show SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](CC(=O)NO)CO[C@H](CO)[C@H]1O |r| Show InChI InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18+,21+,22+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	650	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15 (Homo sapiens (Human))	BDBM50221405 (CHEMBL391079 | dysidenin) Show SMILES C[C@@H](C[C@H](N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)c1nccs1)C(Cl)(Cl)Cl Show InChI InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human 15-hLO1				Bioorg Med Chem 15: 6900-8 (2007) Article DOI: 10.1016/j.bmc.2007.08.015 BindingDB Entry DOI: 10.7270/Q2Z89D81
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12 (Homo sapiens (Human))	BDBM50221405 (CHEMBL391079 | dysidenin) Show SMILES C[C@@H](C[C@H](N(C)C(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@@H](C)c1nccs1)C(Cl)(Cl)Cl Show InChI InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(14(28)25-11(3)15-24-5-6-29-15)26(4)13(27)8-10(2)17(21,22)23/h5-6,9-12H,7-8H2,1-4H3,(H,25,28)/t9-,10-,11-,12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human 12-hLO				Bioorg Med Chem 15: 6900-8 (2007) Article DOI: 10.1016/j.bmc.2007.08.015 BindingDB Entry DOI: 10.7270/Q2Z89D81
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX12 (Homo sapiens (Human))	BDBM50221404 (CHEMBL392270 | neodysidenin) Show SMILES C[C@@H](C[C@H](NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N(C)[C@H](C)c1nccs1)C(Cl)(Cl)Cl Show InChI InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human 12-hLO				Bioorg Med Chem 15: 6900-8 (2007) Article DOI: 10.1016/j.bmc.2007.08.015 BindingDB Entry DOI: 10.7270/Q2Z89D81
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid lipoxygenase ALOX15 (Homo sapiens (Human))	BDBM50221404 (CHEMBL392270 | neodysidenin) Show SMILES C[C@@H](C[C@H](NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N(C)[C@H](C)c1nccs1)C(Cl)(Cl)Cl Show InChI InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	>5.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human 15-hLO1				Bioorg Med Chem 15: 6900-8 (2007) Article DOI: 10.1016/j.bmc.2007.08.015 BindingDB Entry DOI: 10.7270/Q2Z89D81
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484911 (CHEMBL2012204) Show SMILES Cc1cc(no1)[C@H](O)[C@](C)(OCc1ccc(cc1)-c1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C21H22N2O5/c1-14-12-18(23-28-14)19(24)21(2,20(25)22-26)27-13-15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12,19,24,26H,13H2,1-2H3,(H,22,25)/t19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.376	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484910 (CHEMBL2012200) Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ccn[nH]1)C(=O)NO |r| Show InChI InChI=1S/C20H21N3O4/c1-20(19(25)23-26,18(24)17-11-12-21-22-17)27-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,18,24,26H,13H2,1H3,(H,21,22)(H,23,25)/t18-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484904 (CHEMBL2012203) Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ccon1)C(=O)NO |r| Show InChI InChI=1S/C20H20N2O5/c1-20(19(24)21-25,18(23)17-11-12-27-22-17)26-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,18,23,25H,13H2,1H3,(H,21,24)/t18-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Escherichia coli)	BDBM50483411 (CHEMBL1668464) Show SMILES C[C@@H](N)[C@@H](NC(=O)N1CCN(CC1)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C23H27N5O3/c1-17(24)21(22(29)26-31)25-23(30)28-15-13-27(14-16-28)20-11-9-19(10-12-20)8-7-18-5-3-2-4-6-18/h2-6,9-12,17,21,31H,13-16,24H2,1H3,(H,25,30)(H,26,29)/t17-,21-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Escherichia coli LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484896 (CHEMBL2012205) Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1cc(CO)on1)C(=O)NO |r| Show InChI InChI=1S/C21H22N2O6/c1-21(20(26)22-27,19(25)18-11-17(12-24)29-23-18)28-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,19,24-25,27H,12-13H2,1H3,(H,22,26)/t19-,21-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484916 (CHEMBL2012199) Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1c[nH]cn1)C(=O)NO |r| Show InChI InChI=1S/C20H21N3O4/c1-20(19(25)23-26,18(24)17-11-21-13-22-17)27-12-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-11,13,18,24,26H,12H2,1H3,(H,21,22)(H,23,25)/t18-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484895 (CHEMBL2012202) Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ccno1)C(=O)NO |r| Show InChI InChI=1S/C20H20N2O5/c1-20(19(24)22-25,18(23)17-11-12-21-27-17)26-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,18,23,25H,13H2,1H3,(H,22,24)/t18-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.800	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159770 (US10966980, Example 21 | US9035074, 21) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CCC(CC1)c1cc[nH]n1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-7.52,1.48,;-6.19,.71,;-4.86,1.48,;-4.46,2.97,;-2.97,2.57,;-3.37,1.09,;-1.64,3.34,;-.3,2.57,;-1.07,1.24,;.47,3.91,;1.03,1.8,;1.03,.26,;2.36,-.51,;3.7,.26,;3.7,1.8,;2.36,2.57,;5.03,-.51,;6.28,.4,;7.52,-.51,;7.05,-1.97,;5.51,-1.97,;-6.19,-.83,;-7.52,-1.6,;-7.52,-3.14,;-6.19,-3.91,;-4.86,-3.14,;-3.39,-3.61,;-2.49,-2.37,;-3.39,-1.12,;-4.86,-1.6,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159756 (PF-02384554 | US10966980, Example 8 | US9035074, 8) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cc(ccn1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.61,1.61,;-4.28,.84,;-2.94,1.61,;-2.55,3.09,;-1.06,2.69,;-1.46,1.21,;.28,3.47,;1.61,2.69,;.52,1.61,;2.7,3.78,;2.94,1.93,;2.94,.38,;4.28,-.38,;5.61,.38,;5.61,1.93,;4.28,2.69,;4.28,-1.92,;4.28,-3.46,;-4.28,-.7,;-5.61,-1.47,;-5.61,-3.01,;-4.28,-3.78,;-2.94,-3.01,;-1.48,-3.49,;-.57,-2.24,;-1.48,-1,;-2.94,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484917 (CHEMBL2012187) Show SMILES C[C@H](O)[C@](C)(OCc1ccc(cc1)-c1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C18H21NO4/c1-13(20)18(2,17(21)19-22)23-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,20,22H,12H2,1-2H3,(H,19,21)/t13-,18-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243852 (CHEMBL4103698) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1ccc(F)cc1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(6.1,-10.71,;7.44,-11.48,;8.77,-10.7,;9.16,-9.21,;10.65,-9.6,;10.25,-11.09,;11.98,-8.83,;13.3,-9.59,;14.06,-10.92,;12.53,-10.91,;14.64,-8.82,;15.97,-9.6,;17.31,-8.83,;17.31,-7.29,;18.64,-6.52,;15.97,-6.52,;14.64,-7.29,;7.44,-13.01,;6.12,-13.78,;6.11,-15.33,;7.45,-16.1,;8.79,-15.32,;10.25,-15.78,;11.15,-14.53,;10.24,-13.29,;8.78,-13.78,)| Show InChI InChI=1S/C17H18FN5O2S/c1-23(17-15-6-7-19-16(15)20-10-21-17)13-8-12(9-13)22-26(24,25)14-4-2-11(18)3-5-14/h2-7,10,12-13,22H,8-9H2,1H3,(H,19,20,21)/t12-,13+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484894 (CHEMBL2012201) Show SMILES C[C@](OCc1ccc(cc1)-c1ccccc1)([C@@H](O)c1ncco1)C(=O)NO |r| Show InChI InChI=1S/C20H20N2O5/c1-20(19(24)22-25,17(23)18-21-11-12-26-18)27-13-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-12,17,23,25H,13H2,1H3,(H,22,24)/t17-,20-/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484899 (CHEMBL2012186) Show SMILES CC(CO)(CCc1ccc(cc1)-c1ccccc1)C(=O)NO Show InChI InChI=1S/C18H21NO3/c1-18(13-20,17(21)19-22)12-11-14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,20,22H,11-13H2,1H3,(H,19,21)	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159769 (US10966980, Example 20 | US9035074, 20) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC(C1)C#N)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.55,1.61,;-5.22,.84,;-3.89,1.61,;-3.49,3.09,;-2,2.69,;-2.4,1.21,;-.67,3.47,;.67,2.69,;-.42,1.61,;1.76,3.78,;2,1.93,;2.4,.44,;3.89,.84,;3.49,2.32,;5.22,.07,;6.55,-.7,;-5.22,-.7,;-6.55,-1.47,;-6.55,-3.01,;-5.22,-3.78,;-3.89,-3.01,;-2.42,-3.49,;-1.52,-2.24,;-2.42,-1,;-3.89,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159786 (US10966980, Example 36 | US9035074, 36) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.98,.23,;-4.65,-.54,;-3.32,.23,;-3.32,1.77,;-1.78,1.77,;-.69,2.85,;.65,2.08,;-.12,.75,;1.74,1,;1.98,2.85,;1.98,4.39,;3.32,5.16,;4.65,4.39,;5.98,5.16,;4.65,2.85,;5.98,2.08,;3.32,2.08,;-1.78,.23,;-4.65,-2.08,;-5.98,-2.85,;-5.98,-4.39,;-4.65,-5.16,;-3.32,-4.39,;-1.85,-4.87,;-.95,-3.62,;-1.85,-2.38,;-3.32,-2.85,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484900 (CHEMBL2012188) Show SMILES C[C@@H](O)[C@](C)(OCc1ccc(cc1)-c1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C18H21NO4/c1-13(20)18(2,17(21)19-22)23-12-14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-11,13,20,22H,12H2,1-2H3,(H,19,21)/t13-,18+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50021656 (BARICITINIB | INCB-028050 | LY-3009104 | US1011290...) Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159788 (US10966980, Example 38 | US9035074, 38) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1cnc(C)s1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.46,.09,;-4.13,-.68,;-2.79,.09,;-2.4,1.58,;-.91,1.18,;-1.31,-.31,;.43,1.95,;1.76,1.18,;.99,-.15,;2.53,-.15,;3.09,1.95,;4.56,1.47,;5.46,2.72,;4.56,3.97,;5.33,5.3,;3.09,3.49,;-4.13,-2.22,;-5.46,-2.99,;-5.46,-4.53,;-4.13,-5.3,;-2.79,-4.53,;-1.33,-5.01,;-.43,-3.76,;-1.33,-2.51,;-2.79,-2.99,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.60	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243810 (CHEMBL4093955) Show SMILES CN(CC1CC1)S(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:12.15,10.10,(14.93,-10.76,;14.93,-12.3,;16.27,-13.08,;17.6,-12.32,;19.14,-12.32,;18.38,-10.98,;13.59,-13.07,;14.35,-14.4,;12.82,-14.39,;12.26,-12.31,;10.93,-13.08,;9.44,-12.69,;9.05,-14.18,;10.53,-14.57,;7.72,-14.96,;6.38,-14.19,;7.72,-16.5,;6.39,-17.27,;6.39,-18.81,;7.72,-19.58,;9.06,-18.8,;10.53,-19.27,;11.43,-18.02,;10.52,-16.78,;9.06,-17.26,)| Show InChI InChI=1S/C17H25N5O2S/c1-21(9-12-3-4-12)25(23,24)10-13-7-14(8-13)22(2)17-15-5-6-18-16(15)19-11-20-17/h5-6,11-14H,3-4,7-10H2,1-2H3,(H,18,19,20)/t13-,14+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description In vitro inhibitory activity against human AchE (Acetylcholinesterase)				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159761 (US10966980, Example 13 | US9035074, 13) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)C1CC(F)(F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.69,.29,;-4.36,-.48,;-3.03,.29,;-2.63,1.78,;-1.14,1.38,;-1.54,-.11,;.19,2.15,;1.53,1.38,;.44,.29,;2.61,.29,;2.61,2.47,;4.15,2.47,;4.15,4.01,;5.69,4.01,;5.24,5.1,;2.61,4.01,;-4.36,-2.02,;-5.69,-2.79,;-5.69,-4.33,;-4.36,-5.1,;-3.03,-4.33,;-1.56,-4.8,;-.66,-3.56,;-1.56,-2.31,;-3.03,-2.79,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159782 (US10966980, Example 33 | US9035074, 33) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)CC2CC(F)(F)C2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.34,1.38,;-5,.61,;-3.67,1.38,;-3.67,2.92,;-2.13,2.92,;-1.04,4.01,;.29,3.24,;-.48,1.91,;1.38,2.15,;1.63,4.01,;2.96,3.24,;3.36,1.75,;4.85,2.15,;6.34,2.55,;5.62,.82,;4.45,3.64,;-2.13,1.38,;-5,-.93,;-6.34,-1.7,;-6.34,-3.24,;-5,-4.01,;-3.67,-3.24,;-2.2,-3.72,;-1.3,-2.47,;-2.2,-1.22,;-3.67,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159777 (US10966980, Example 28 | US9035074, 28) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CC[C@H](C2)C#N)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,12.14,(-7.01,1.61,;-5.68,.84,;-4.34,1.61,;-3.94,3.09,;-2.46,2.69,;-1.12,3.47,;.21,2.69,;-.88,1.61,;1.3,3.78,;1.54,1.93,;1.56,.38,;3.03,-.1,;3.93,1.15,;3.03,2.4,;5.47,1.15,;7.01,1.15,;-2.86,1.21,;-5.68,-.7,;-7.01,-1.47,;-7.01,-3.01,;-5.68,-3.78,;-4.34,-3.01,;-2.88,-3.49,;-1.97,-2.24,;-2.88,-1,;-4.34,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159765 (US10966980, Example 17A | US9035074, 17A) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1CC[C@H](C1)C#N)c1ncnc2[nH]ccc12 |r,wU:13.16,wD:2.1,4.6,(-5.47,1.61,;-4.14,.84,;-2.8,1.61,;-2.4,3.09,;-.92,2.69,;-1.32,1.21,;.42,3.47,;1.75,2.69,;.66,1.61,;2.84,3.78,;3.08,1.93,;4.57,2.4,;5.47,1.15,;4.57,-.1,;3.1,.38,;4.96,-1.58,;5.36,-3.07,;-4.14,-.7,;-5.47,-1.47,;-5.47,-3.01,;-4.14,-3.78,;-2.8,-3.01,;-1.34,-3.49,;-.43,-2.24,;-1.34,-1,;-2.8,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	5	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159750 (US10966980, Example 4B | US9035074, 4B) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)[C@H]1C[C@H](CC#N)C1)c1ncnc2[nH]ccc12 |r,wU:10.10,wD:2.1,4.6,12.13,(-5.36,3.28,;-4.28,2.19,;-2.79,2.59,;-2.02,3.92,;-.68,3.15,;-1.45,1.82,;.8,3.55,;1.89,2.46,;3.38,2.86,;1.49,.97,;2.98,1.37,;4.52,1.37,;4.52,-.17,;5.61,-1.26,;4.84,-2.59,;4.07,-3.92,;2.98,-.17,;-4.28,.65,;-5.61,-.12,;-5.61,-1.66,;-4.28,-2.43,;-2.94,-1.66,;-1.48,-2.14,;-.57,-.89,;-1.48,.36,;-2.94,-.12,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159752 (US10966980, Example 5 | US9035074, 5) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1(CC#N)COC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.26,.84,;-4.93,.07,;-3.59,.84,;-3.59,2.38,;-2.05,2.38,;-2.05,.84,;-.96,3.47,;.52,3.07,;.92,4.55,;.13,1.58,;2.01,2.67,;2.41,1.18,;3.18,2.51,;4.72,2.51,;6.26,2.51,;1.32,.09,;2.41,-1,;3.5,.09,;-4.93,-1.47,;-6.26,-2.24,;-6.26,-3.78,;-4.93,-4.55,;-3.59,-3.78,;-2.13,-4.26,;-1.22,-3.01,;-2.13,-1.77,;-3.59,-2.24,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159760 (US10966980, Example 12 | US9035074, 12) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CC1CC(F)(F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-5.73,.84,;-4.4,.07,;-3.06,.84,;-3.06,2.38,;-1.52,2.38,;-1.52,.84,;-.44,3.47,;1.05,3.07,;1.45,4.55,;.65,1.58,;2.54,2.67,;3.31,1.33,;2.91,-.15,;4.4,-.55,;5.73,-1.32,;3.63,-1.89,;4.8,.94,;-4.4,-1.47,;-5.73,-2.24,;-5.73,-3.78,;-4.4,-4.55,;-3.06,-3.78,;-1.6,-4.26,;-.69,-3.01,;-1.6,-1.77,;-3.06,-2.24,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159763 (US10966980, Example 15 | US9035074, 15) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)C1CN(C1)C1CC1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(-6.66,1.77,;-5.32,1,;-3.99,1.77,;-3.59,3.25,;-2.1,2.85,;-2.5,1.37,;-.77,3.62,;.56,2.85,;.56,1.31,;1.9,3.62,;1.9,2.08,;2.3,.6,;3.78,1,;3.38,2.48,;5.12,.23,;5.89,-1.11,;6.66,.23,;-5.32,-.54,;-6.66,-1.31,;-6.66,-2.85,;-5.32,-3.62,;-3.99,-2.85,;-2.53,-3.33,;-1.62,-2.08,;-2.53,-.84,;-3.99,-1.31,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243869 (CHEMBL4101374) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)c1ccccc1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(4.65,-10.97,;5.99,-11.74,;7.32,-10.96,;7.71,-9.46,;9.2,-9.86,;8.81,-11.35,;10.53,-9.08,;11.86,-9.85,;12.62,-11.18,;11.09,-11.17,;13.2,-9.08,;14.53,-9.85,;15.86,-9.08,;15.86,-7.53,;14.51,-6.77,;13.19,-7.55,;5.99,-13.28,;4.66,-14.05,;4.66,-15.59,;6,-16.36,;7.34,-15.58,;8.81,-16.05,;9.71,-14.8,;8.79,-13.55,;7.33,-14.04,)| Show InChI InChI=1S/C17H19N5O2S/c1-22(17-15-7-8-18-16(15)19-11-20-17)13-9-12(10-13)21-25(23,24)14-5-3-2-4-6-14/h2-8,11-13,21H,9-10H2,1H3,(H,18,19,20)/t12-,13+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159787 (US10966980, Example 37 | US9035074, 37) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)c2cc(ccn2)C#N)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.94,.61,;-5.61,-.16,;-4.28,.61,;-3.88,2.1,;-2.39,1.7,;-1.06,2.47,;.28,1.7,;-.49,.37,;1.05,.37,;1.61,2.47,;2.94,1.7,;4.28,2.47,;4.28,4.01,;2.94,4.78,;1.61,4.01,;5.61,1.7,;6.94,.93,;-2.79,.21,;-5.61,-1.7,;-6.94,-2.47,;-6.94,-4.01,;-5.61,-4.78,;-4.28,-4.01,;-2.81,-4.49,;-1.91,-3.24,;-2.81,-1.99,;-4.28,-2.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM109086 (US10793535, Cmpd ID 727 | US8604016, 670 | US99382...) Show SMILES FC(F)(F)Oc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccn4)s3)nn2)c1 Show InChI InChI=1S/C26H24F3N7O3S/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Glutaminase kidney isoform, mitochondrial (Homo sapiens (Human))	BDBM404825 (1-(4-{6-[2-(pyridin-2- yl)acetamido]pyridazin-3-yl...) Show SMILES FC(F)(F)Oc1cccc(CNC(=O)c2cn(CCCCc3ccc(NC(=O)Cc4ccccn4)nn3)nn2)c1 Show InChI InChI=1S/C26H25F3N8O3/c27-26(28,29)40-21-9-5-6-18(14-21)16-31-25(39)22-17-37(36-34-22)13-4-2-7-19-10-11-23(35-33-19)32-24(38)15-20-8-1-3-12-30-20/h1,3,5-6,8-12,14,17H,2,4,7,13,15-16H2,(H,31,39)(H,32,35,38)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins ...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01398 BindingDB Entry DOI: 10.7270/Q25D8WGC
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (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 Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159776 (US10966980, Example 26 | US9035074, 26) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(O)(CC2)C(F)(F)F)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-6.8,-.33,;-5.47,-1.1,;-4.14,-.33,;-4.14,1.21,;-2.6,1.21,;-1.51,2.3,;-.17,1.53,;-.94,.19,;.92,.44,;1.16,2.3,;2.49,1.53,;3.83,2.3,;3.83,3.84,;3.83,5.38,;2.49,4.61,;1.16,3.84,;5.32,4.23,;6.4,3.15,;5.71,5.72,;6.8,4.63,;-2.6,-.33,;-5.47,-2.64,;-6.8,-3.41,;-6.8,-4.95,;-5.47,-5.72,;-4.14,-4.95,;-2.67,-5.43,;-1.77,-4.18,;-2.67,-2.94,;-4.14,-3.41,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	6	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM50021656 (BARICITINIB | INCB-028050 | LY-3009104 | US1011290...) Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12 Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)	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	7	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50243837 (CHEMBL4079179) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)CCCC(F)(F)F)c1ncnc2[nH]ccc12 |r,wD:2.1,4.6,(6.04,-12.03,;7.37,-12.79,;8.7,-12.02,;9.1,-10.52,;10.58,-10.92,;10.19,-12.41,;11.92,-10.14,;13.24,-10.9,;14.01,-12.23,;12.47,-12.23,;14.58,-10.13,;15.92,-10.91,;17.25,-10.14,;18.58,-10.91,;19.92,-10.14,;18.58,-12.45,;19.91,-11.68,;7.38,-14.33,;6.05,-15.1,;6.05,-16.65,;7.38,-17.42,;8.72,-16.64,;10.19,-17.11,;11.09,-15.85,;10.18,-14.61,;8.71,-15.1,)| Show InChI InChI=1S/C15H20F3N5O2S/c1-23(14-12-3-5-19-13(12)20-9-21-14)11-7-10(8-11)22-26(24,25)6-2-4-15(16,17)18/h3,5,9-11,22H,2,4,6-8H2,1H3,(H,19,20,21)/t10-,11+	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484907 (CHEMBL2012182) Show SMILES CCc1ccc(cc1)-c1ccc(cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)NO |r| Show InChI InChI=1S/C19H22N2O4/c1-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(23)20-17(12(2)22)19(24)21-25/h4-12,17,22,25H,3H2,1-2H3,(H,20,23)(H,21,24)/t12-,17+/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50484901 (CHEMBL2012189) Show SMILES CC[C@H](O)[C@@](C)(OCc1ccc(cc1)-c1ccccc1)C(=O)NO |r| Show InChI InChI=1S/C19H23NO4/c1-3-17(21)19(2,18(22)20-23)24-13-14-9-11-16(12-10-14)15-7-5-4-6-8-15/h4-12,17,21,23H,3,13H2,1-2H3,(H,20,22)/t17-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of Pseudomonas aeruginosa LpxC				Bioorg Med Chem Lett 22: 2536-43 (2012) Article DOI: 10.1016/j.bmcl.2012.01.140 BindingDB Entry DOI: 10.7270/Q2JS9T9W
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159772 (US10966980, Example 23 | US9035074, 23) Show SMILES CN([C@@H]1C[C@@H](C1)NS(=O)(=O)N1C[C@H]2C[C@]2(C1)C#N)c1ncnc2[nH]ccc12 |r,wU:14.18,wD:2.1,4.6,12.13,(-6.58,1.61,;-5.25,.84,;-3.92,1.61,;-3.52,3.09,;-2.03,2.69,;-2.43,1.21,;-.7,3.47,;.64,2.69,;-.45,1.61,;1.72,3.78,;1.97,1.93,;2.13,.39,;3.64,.07,;5.18,.07,;4.41,1.41,;3.38,2.55,;5.5,2.5,;6.58,3.58,;-5.25,-.7,;-6.58,-1.47,;-6.58,-3.01,;-5.25,-3.78,;-3.92,-3.01,;-2.45,-3.49,;-1.55,-2.24,;-2.45,-1,;-3.92,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	8	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					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	9	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159775 (US10966980, Example 25 | US9035074, 25) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)N2CCC(F)(F)CC2)C1)c1ncnc2[nH]ccc12 |r,wD:2.1,4.4,(-5.79,-.25,;-4.45,-1.02,;-3.12,-.25,;-2.72,1.23,;-1.23,.84,;.1,1.61,;1.43,.84,;.34,-.25,;2.52,-.25,;2.52,1.93,;4.01,1.53,;5.1,2.62,;4.7,4.1,;5.79,5.19,;4.7,5.64,;3.21,4.5,;2.12,3.41,;-1.63,-.65,;-4.45,-2.56,;-5.79,-3.33,;-5.79,-4.87,;-4.45,-5.64,;-3.12,-4.87,;-1.66,-5.35,;-.75,-4.1,;-1.66,-2.86,;-3.12,-3.33,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159779 (US10966980, Example 30 | US9035074, 30) Show SMILES CCCCS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.98,3.24,;4.65,4.01,;3.32,3.24,;1.98,4.01,;.65,3.24,;-.12,1.91,;1.74,2.15,;-.69,4.01,;-1.78,2.92,;-3.32,2.92,;-3.32,1.38,;-1.78,1.38,;-4.65,.61,;-5.98,1.38,;-4.65,-.93,;-5.98,-1.7,;-5.98,-3.24,;-4.65,-4.01,;-3.32,-3.24,;-1.85,-3.72,;-.95,-2.47,;-1.85,-1.22,;-3.32,-1.7,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay				J Med Chem 61: 1130-1152 (2018) Article DOI: 10.1021/acs.jmedchem.7b01598 BindingDB Entry DOI: 10.7270/Q2D79DTW
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM159783 (US10966980, Example 34B | US9035074, 34B) Show SMILES CN([C@@H]1C[C@H](CS(=O)(=O)[C@H]2CC[C@@H](C2)C#N)C1)c1ncnc2[nH]ccc12 |r,wU:12.14,wD:2.1,4.4,9.8,(-7.01,1.61,;-5.68,.84,;-4.34,1.61,;-3.94,3.09,;-2.46,2.69,;-1.12,3.47,;.21,2.69,;-.88,1.61,;1.3,3.78,;1.54,1.93,;1.56,.38,;3.03,-.1,;3.93,1.15,;3.03,2.4,;5.47,1.15,;7.01,1.15,;-2.86,1.21,;-5.68,-.7,;-7.01,-1.47,;-7.01,-3.01,;-5.68,-3.78,;-4.34,-3.01,;-2.88,-3.49,;-1.97,-2.24,;-2.88,-1,;-4.34,-1.47,)| Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	9	n/a	n/a	n/a	n/a	7.4	25
Pfizer Inc. US Patent					Assay Description Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...				US Patent US9035074 (2015) BindingDB Entry DOI: 10.7270/Q26H4G56
					More data for this Ligand-Target Pair

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