Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'shapiro' and Initial = 'ab'   

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 (Pseudomonas aeruginosa)	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 KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231666 (N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231665 (1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Escherichia coli)	BDBM92474 (Sulfonamide, 5) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12 Show InChI InChI=1S/C24H22N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair				3D Structure (docked)
Phenylalanine--tRNA ligase alpha/beta subunit (Pseudomonas aeruginosa)	BDBM231666 (N-(2-(1H-indol-3-yl)ethyl)-3-(3-thiazol-2-ylureido...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)NCCc1c[nH]c2ccccc12 Show InChI InChI=1S/C20H19N5O3S2/c26-19(25-20-21-10-11-29-20)24-15-4-3-5-16(12-15)30(27,28)23-9-8-14-13-22-18-7-2-1-6-17(14)18/h1-7,10-13,22-23H,8-9H2,(H2,21,24,25,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Escherichia coli)	BDBM92472 (Sulfonamide, 3) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1 Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylalanine--tRNA ligase alpha/beta subunit (Pseudomonas aeruginosa)	BDBM231665 (1-(3-(4-(Pyridin-2-yl)piperazin-1-ylsulfonyl)pheny...) Show SMILES O=C(Nc1nccs1)Nc1cccc(c1)S(=O)(=O)N1CCN(CC1)c1ccccn1 Show InChI InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	DrugBank PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional protein GlmU (Haemophilus influenzae)	BDBM92474 (Sulfonamide, 5) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1c2ccccc2Oc2ccccc12 Show InChI InChI=1S/C24H22N2O8S/c1-32-20-14-21(33-2)22(13-15(20)25-23(27)11-12-24(28)29)35(30,31)26-16-7-3-5-9-18(16)34-19-10-6-4-8-17(19)26/h3-10,13-14H,11-12H2,1-2H3,(H,25,27)(H,28,29)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554708 (CHEMBL4746493) Show SMILES ON(CCc1nnn2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt 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
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554707 (CHEMBL4751248) Show SMILES ON(CCn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	44	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554702 (CHEMBL4776055) Show SMILES ON(CCn1ccc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Escherichia coli)	BDBM92473 (Sulfonamide, 4) Show SMILES COc1cc(O)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1C(C)CCc2ccccc12 Show InChI InChI=1S/C21H24N2O7S/c1-13-7-8-14-5-3-4-6-16(14)23(13)31(28,29)19-11-15(18(30-2)12-17(19)24)22-20(25)9-10-21(26)27/h3-6,11-13,24H,7-10H2,1-2H3,(H,22,25)(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair				3D Structure (docked)
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231670 (5-(3-Methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazol...) Show SMILES COc1cccc(c1)-c1cc(n[nH]1)C(F)(F)F Show InChI InChI=1S/C11H9F3N2O/c1-17-8-4-2-3-7(5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554703 (CHEMBL4798753) Show SMILES ON(CCCc1ccc(cc1)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	63	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554700 (CHEMBL4786538) Show SMILES ON(CCn1ncc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231674 (N-(2-(1-(methylsulfonyl)cyclopropyl)ethyl)-2-(3-(5...) Show SMILES CS(=O)(=O)C1(CCNC(=O)COc2cccc(c2)-c2cc([nH]n2)C(F)(F)F)CC1 Show InChI InChI=1S/C18H20F3N3O4S/c1-29(26,27)17(5-6-17)7-8-22-16(25)11-28-13-4-2-3-12(9-13)14-10-15(24-23-14)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3,(H,22,25)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	70	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231671 (Ethyl 2-(3-(5-(trifluoromethyl)-1H-pyrazol-3-yl)ph...) Show SMILES CCOC(=O)COc1cccc(c1)-c1cc([nH]n1)C(F)(F)F Show InChI InChI=1S/C14H13F3N2O3/c1-2-21-13(20)8-22-10-5-3-4-9(6-10)11-7-12(19-18-11)14(15,16)17/h3-7H,2,8H2,1H3,(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231669 (2-[3-[(4-Chloro-2-pyridyl)amino]phenoxy]-N-(1,1-di...) Show SMILES Clc1ccnc(Nc2cccc(OCC(=O)NC3CCS(=O)(=O)C3)c2)c1 Show InChI InChI=1S/C17H18ClN3O4S/c18-12-4-6-19-16(8-12)20-13-2-1-3-15(9-13)25-10-17(22)21-14-5-7-26(23,24)11-14/h1-4,6,8-9,14H,5,7,10-11H2,(H,19,20)(H,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231676 (2-((4-Chlorophenoxy)methyl)-N-(cyanomethyl)thiazol...) Show SMILES Clc1ccc(OCc2nc(cs2)C(=O)NCC#N)cc1 Show InChI InChI=1S/C13H10ClN3O2S/c14-9-1-3-10(4-2-9)19-7-12-17-11(8-20-12)13(18)16-6-5-15/h1-4,8H,6-7H2,(H,16,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	100	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554704 (CHEMBL4755244) Show SMILES ON(CCN1C(=O)Cc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	170	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231677 (2-((4-Chlorophenoxy)methyl)-N-(2-sulfamoylethyl)th...) Show SMILES NS(=O)(=O)CCNC(=O)c1csc(COc2ccc(Cl)cc2)n1 Show InChI InChI=1S/C13H14ClN3O4S2/c14-9-1-3-10(4-2-9)21-7-12-17-11(8-22-12)13(18)16-5-6-23(15,19)20/h1-4,8H,5-7H2,(H,16,18)(H2,15,19,20)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	190	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554709 (CHEMBL4755307) Show SMILES ON(CCc1nnc2cc(ccn12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Haemophilus influenzae)	BDBM92473 (Sulfonamide, 4) Show SMILES COc1cc(O)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1C(C)CCc2ccccc12 Show InChI InChI=1S/C21H24N2O7S/c1-13-7-8-14-5-3-4-6-16(14)23(13)31(28,29)19-11-15(18(30-2)12-17(19)24)22-20(25)9-10-21(26)27/h3-6,11-13,24H,7-10H2,1-2H3,(H,22,25)(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	280	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Haemophilus influenzae)	BDBM92472 (Sulfonamide, 3) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N(c1ccccc1)c1ccc(N)cc1 Show InChI InChI=1S/C24H25N3O7S/c1-33-20-15-21(34-2)22(14-19(20)26-23(28)12-13-24(29)30)35(31,32)27(17-6-4-3-5-7-17)18-10-8-16(25)9-11-18/h3-11,14-15H,12-13,25H2,1-2H3,(H,26,28)(H,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Streptococcus pneumoniae)	BDBM50365095 (CHEMBL1951184) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(COC(=O)CCC(O)=O)CC1 Show InChI InChI=1S/C29H37N3O11S/c1-41-23-16-24(42-2)25(15-21(23)31-26(33)7-8-27(34)35)44(39,40)30-17-20-5-3-4-6-22(20)32-13-11-19(12-14-32)18-43-29(38)10-9-28(36)37/h3-6,15-16,19,30H,7-14,17-18H2,1-2H3,(H,31,33)(H,34,35)(H,36,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's meth...				Bioorg Med Chem Lett 22: 1510-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.016 BindingDB Entry DOI: 10.7270/Q23J3DF0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231668 (2-(3-(4-Cyanopyridin-2-ylamino)phenoxy)-N-methylac...) Show SMILES CNC(=O)COc1cccc(Nc2cc(ccn2)C#N)c1 Show InChI InChI=1S/C15H14N4O2/c1-17-15(20)10-21-13-4-2-3-12(8-13)19-14-7-11(9-16)5-6-18-14/h2-8H,10H2,1H3,(H,17,20)(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	560	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554725 (CHEMBL4780225) Show SMILES CS[C@@H](Cn1nnc2cc(ccc12)C#Cc1ccc(cc1)N1C[C@H](O)[C@@H](O)C1)N(O)C=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554724 (CHEMBL4786712) Show SMILES CS[C@@H](Cn1nnc2cc(ccc12)C#Cc1ccc(cc1)N1CC2(C1)C[S+]([O-])C2)N(O)C=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554723 (CHEMBL4758871) Show SMILES CS[C@@H](Cn1nnc2cc(ccc12)C#Cc1ccc(cc1)N1CC2(COC2)C1)N(O)C=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554722 (CHEMBL4776397) Show SMILES CS[C@@H](Cn1nnc2cc(ccc12)C#Cc1ccc(cc1)-n1ccnc1CO)N(O)C=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554717 (CHEMBL4746231) Show SMILES CS[C@@H](Cn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)N(O)C=O |r| Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554706 (CHEMBL4761278) Show SMILES ON(CCn1ccc2cc(ncc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554705 (CHEMBL4796789) Show SMILES ON(CCn1ccc2nc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231672 (Ethyl 2-(3-(3-(difluoromethyl)-1H-pyrazol-5-yl)phe...) Show SMILES CCOC(=O)COc1cccc(c1)-c1cc(n[nH]1)C(F)F Show InChI InChI=1S/C14H14F2N2O3/c1-2-20-13(19)8-21-10-5-3-4-9(6-10)11-7-12(14(15)16)18-17-11/h3-7,14H,2,8H2,1H3,(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554701 (CHEMBL4760055) Show SMILES ON(CCn1cnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554713 (CHEMBL4794466) Show SMILES CSC(Cn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)N(O)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231667 (2-(3-(4-Chloropyridin-2-ylamino)phenoxy)-N-methyla...) Show SMILES CNC(=O)COc1cccc(Nc2cc(Cl)ccn2)c1 Show InChI InChI=1S/C14H14ClN3O2/c1-16-14(19)9-20-12-4-2-3-11(8-12)18-13-7-10(15)5-6-17-13/h2-8H,9H2,1H3,(H,16,19)(H,17,18)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Escherichia coli (Enterobacteria))	BDBM231675 (N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenoxy)meth...) Show SMILES Cc1ccc(OCc2nc(cs2)C(=O)NC2CCS(=O)(=O)C2)cc1 Show InChI InChI=1S/C16H18N2O4S2/c1-11-2-4-13(5-3-11)22-8-15-18-14(9-23-15)16(19)17-12-6-7-24(20,21)10-12/h2-5,9,12H,6-8,10H2,1H3,(H,17,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Streptococcus pneumoniae)	BDBM50365097 (CHEMBL1951186) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(CC1)C(O)=O Show InChI InChI=1S/C25H31N3O9S/c1-36-20-14-21(37-2)22(13-18(20)27-23(29)7-8-24(30)31)38(34,35)26-15-17-5-3-4-6-19(17)28-11-9-16(10-12-28)25(32)33/h3-6,13-14,16,26H,7-12,15H2,1-2H3,(H,27,29)(H,30,31)(H,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's meth...				Bioorg Med Chem Lett 22: 1510-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.016 BindingDB Entry DOI: 10.7270/Q23J3DF0
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Streptococcus pneumoniae)	BDBM50365098 (CHEMBL1951187) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(CC(O)=O)CC1 Show InChI InChI=1S/C26H33N3O9S/c1-37-21-15-22(38-2)23(14-19(21)28-24(30)7-8-25(31)32)39(35,36)27-16-18-5-3-4-6-20(18)29-11-9-17(10-12-29)13-26(33)34/h3-6,14-15,17,27H,7-13,16H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's meth...				Bioorg Med Chem Lett 22: 1510-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.016 BindingDB Entry DOI: 10.7270/Q23J3DF0
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Escherichia coli)	BDBM50365062 (CHEMBL1951072 | Sulfonamide, 1) Show SMILES COc1cc(OC)c(cc1NC(C)=O)S(=O)(=O)N1C(C)Cc2ccccc12 Show InChI InChI=1S/C19H22N2O5S/c1-12-9-14-7-5-6-8-16(14)21(12)27(23,24)19-10-15(20-13(2)22)17(25-3)11-18(19)26-4/h5-8,10-12H,9H2,1-4H3,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554712 (CHEMBL4779531) Show SMILES CCC(Cn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)N(O)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Staphylococcus aureus)	BDBM50365075 (CHEMBL1951164 | Sulfonamide, 2) Show SMILES COc1cc(OC)c(cc1NC(C)=O)S(=O)(=O)N(C)c1ccccc1 Show InChI InChI=1S/C17H20N2O5S/c1-12(20)18-14-10-17(16(24-4)11-15(14)23-3)25(21,22)19(2)13-8-6-5-7-9-13/h5-11H,1-4H3,(H,18,20)	KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	1.90E+3	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair
Acetylcholinesterase (Homo sapiens (Human))	BDBM50554717 (CHEMBL4746231) Show SMILES CS[C@@H](Cn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)N(O)C=O |r| Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of human AchE expressed in HEK293 cells using acetylthiocholine as substrate by Ellman's method				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Phenylalanine--tRNA ligase alpha/beta subunit (Pseudomonas aeruginosa)	BDBM231674 (N-(2-(1-(methylsulfonyl)cyclopropyl)ethyl)-2-(3-(5...) Show SMILES CS(=O)(=O)C1(CCNC(=O)COc2cccc(c2)-c2cc([nH]n2)C(F)(F)F)CC1 Show InChI InChI=1S/C18H20F3N3O4S/c1-29(26,27)17(5-6-17)7-8-22-16(25)11-28-13-4-2-3-12(9-13)14-10-15(24-23-14)18(19,20)21/h2-4,9-10H,5-8,11H2,1H3,(H,22,25)(H,23,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	8.0	n/a
AstraZeneca R&D Boston					Assay Description Compounds were solubilized in DMSO. Serial 2-fold dilutions covering two concentration ranges, 10 mM to 19.5 μM and 100 μM to 195 nM, were ...				J Biol Chem 289: 21651-62 (2014) Article DOI: 10.1074/jbc.M114.574061 BindingDB Entry DOI: 10.7270/Q2BG2MVZ
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Streptococcus pneumoniae)	BDBM92473 (Sulfonamide, 4) Show SMILES COc1cc(O)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)N1C(C)CCc2ccccc12 Show InChI InChI=1S/C21H24N2O7S/c1-13-7-8-14-5-3-4-6-16(14)23(13)31(28,29)19-11-15(18(30-2)12-17(19)24)22-20(25)9-10-21(26)27/h3-6,11-13,24H,7-10H2,1-2H3,(H,22,25)(H,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70E+3	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Streptococcus pneumoniae)	BDBM50365094 (CHEMBL1951183) Show SMILES COc1cc(OC)c(cc1NC(=O)CCC(O)=O)S(=O)(=O)NCc1ccccc1N1CCC(CO)CC1 Show InChI InChI=1S/C25H33N3O8S/c1-35-21-14-22(36-2)23(13-19(21)27-24(30)7-8-25(31)32)37(33,34)26-15-18-5-3-4-6-20(18)28-11-9-17(16-29)10-12-28/h3-6,13-14,17,26,29H,7-12,15-16H2,1-2H3,(H,27,30)(H,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca R&D Boston Curated by ChEMBL					Assay Description Inhibition of Streptococcus pneumoniae acetyltransferase activity of GlmU using acetyl-CoA and glucosamine-1-phosphate after 30 mins by Ellman's meth...				Bioorg Med Chem Lett 22: 1510-9 (2012) Article DOI: 10.1016/j.bmcl.2012.01.016 BindingDB Entry DOI: 10.7270/Q23J3DF0
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554714 (CHEMBL4741753) Show SMILES CCSC(Cn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)N(O)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair
Bifunctional protein GlmU (Haemophilus influenzae)	BDBM50365075 (CHEMBL1951164 | Sulfonamide, 2) Show SMILES COc1cc(OC)c(cc1NC(C)=O)S(=O)(=O)N(C)c1ccccc1 Show InChI InChI=1S/C17H20N2O5S/c1-12(20)18-14-10-17(16(24-4)11-15(14)23-3)25(21,22)19(2)13-8-6-5-7-9-13/h5-11H,1-4H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.40E+3	n/a	n/a	n/a	n/a	7.35	n/a
AstraZeneca					Assay Description Inhibition assay using GlmU bifuncation enzyme with various bacterial strains.				J Biol Chem 286: 40734-42 (2011) Article DOI: 10.1074/jbc.M111.274068 BindingDB Entry DOI: 10.7270/Q2BP01DD
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50554715 (CHEMBL4753921) Show SMILES COC(Cn1nnc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)N(O)C=O Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay				Citation and Details Article DOI: 10.1016/j.bmc.2020.115826 BindingDB Entry DOI: 10.7270/Q2C2513C
					More data for this Ligand-Target Pair

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