Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50008590   

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)	BDBM264737 (US9718792, 6-A) Show SMILES C[C@@](C[C@H]1CC(=NO1)c1ccc(cc1)C#CC1CC1)(C(=O)NO)S(C)(=O)=O |r,c:5| Show InChI InChI=1S/C19H22N2O5S/c1-19(18(22)20-23,27(2,24)25)12-16-11-17(21-26-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,23H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520682 (CHEMBL4437188) Show SMILES C[C@@](C[C@H]1CN(C(=O)O1)c1ccc(cc1)C#CC1CC1)(C(=O)NO)S(C)(=O)=O |r| Show InChI InChI=1S/C19H22N2O6S/c1-19(17(22)20-24,28(2,25)26)11-16-12-21(18(23)27-16)15-9-7-14(8-10-15)6-5-13-3-4-13/h7-10,13,16,24H,3-4,11-12H2,1-2H3,(H,20,22)/t16-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	0.0650	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM264767 (US9718792, 23) Show SMILES CCCc1ccc(cc1)C1=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C1 |r,t:10| Show InChI InChI=1S/C17H24N2O5S/c1-4-5-12-6-8-13(9-7-12)15-10-14(24-19-15)11-17(2,16(20)18-21)25(3,22)23/h6-9,14,21H,4-5,10-11H2,1-3H3,(H,18,20)/t14-,17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520673 (CHEMBL4472717) Show SMILES C[C@@](C[C@H]1CC(=NO1)c1ccc(Br)cc1)(C(=O)NO)S(C)(=O)=O |r,c:5| Show InChI InChI=1S/C14H17BrN2O5S/c1-14(13(18)16-19,23(2,20)21)8-11-7-12(17-22-11)9-3-5-10(15)6-4-9/h3-6,11,19H,7-8H2,1-2H3,(H,16,18)/t11-,14-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520674 (CHEMBL4466622) Show SMILES C[C@@H](O)Cc1ccc(cc1)-c1ccc(cc1)N1C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC1=O |r| Show InChI InChI=1S/C23H28N2O7S/c1-15(26)12-16-4-6-17(7-5-16)18-8-10-19(11-9-18)25-14-20(32-22(25)28)13-23(2,21(27)24-29)33(3,30)31/h4-11,15,20,26,29H,12-14H2,1-3H3,(H,24,27)/t15-,20+,23-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520675 (CHEMBL4562023) Show SMILES CC(C)(O)[C@H]1C[C@@H](C1)C#Cc1ccc(cc1)N1C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC1=O |r,wU:18.20,4.3,wD:20.22,6.8,(6.58,-27.68,;7.34,-29.01,;6.57,-30.34,;5.8,-29.01,;8.88,-29.02,;9.97,-27.94,;11.04,-29.02,;9.96,-30.11,;12.58,-29.03,;14.12,-29.03,;15.66,-29.04,;16.4,-27.68,;17.95,-27.64,;18.74,-28.96,;18.02,-30.31,;16.48,-30.36,;20.28,-28.92,;21.22,-30.15,;22.68,-29.63,;24,-30.4,;25.34,-29.63,;25.33,-31.16,;26.67,-30.41,;26.67,-31.95,;28.01,-29.64,;29.35,-30.41,;25.35,-28.08,;26.68,-27.32,;23.8,-28.08,;24.57,-26.75,;22.64,-28.09,;21.16,-27.65,;20.64,-26.19,)| Show InChI InChI=1S/C23H30N2O7S/c1-22(2,28)17-11-16(12-17)6-5-15-7-9-18(10-8-15)25-14-19(32-21(25)27)13-23(3,20(26)24-29)33(4,30)31/h7-10,16-17,19,28-29H,11-14H2,1-4H3,(H,24,26)/t16-,17-,19-,23+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520676 (CHEMBL4464418) Show SMILES C[C@@](C[C@H]1CN(C(=O)O1)c1ccc(cc1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r| Show InChI InChI=1S/C20H22N2O6S/c1-20(18(23)21-25,29(2,26)27)12-17-13-22(19(24)28-17)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,17,25H,12-13H2,1-2H3,(H,21,23)/t17-,20+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0260	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520677 (CHEMBL4529054) Show SMILES C[C@@](C[C@H]1CN(C(=O)O1)c1ccc(cc1)C1CC1)(C(=O)NO)S(C)(=O)=O |r| Show InChI InChI=1S/C17H22N2O6S/c1-17(15(20)18-22,26(2,23)24)9-14-10-19(16(21)25-14)13-7-5-12(6-8-13)11-3-4-11/h5-8,11,14,22H,3-4,9-10H2,1-2H3,(H,18,20)/t14-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520678 (CHEMBL4569495) Show SMILES C[C@@](C[C@H]1CN(C(=O)O1)c1ccc(Br)cc1)(C(=O)NO)S(C)(=O)=O |r| Show InChI InChI=1S/C14H17BrN2O6S/c1-14(12(18)16-20,24(2,21)22)7-11-8-17(13(19)23-11)10-5-3-9(15)4-6-10/h3-6,11,20H,7-8H2,1-2H3,(H,16,18)/t11-,14+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520679 (CHEMBL4439209) Show SMILES CCCc1ccc(cc1)N1C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC1=O |r| Show InChI InChI=1S/C17H24N2O6S/c1-4-5-12-6-8-13(9-7-12)19-11-14(25-16(19)21)10-17(2,15(20)18-22)26(3,23)24/h6-9,14,22H,4-5,10-11H2,1-3H3,(H,18,20)/t14-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM264723 (US9718792, 2-A) Show SMILES CC#Cc1ccc(cc1)C1=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C1 |r,t:10| Show InChI InChI=1S/C17H20N2O5S/c1-4-5-12-6-8-13(9-7-12)15-10-14(24-19-15)11-17(2,16(20)18-21)25(3,22)23/h6-9,14,21H,10-11H2,1-3H3,(H,18,20)/t14-,17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.440	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM264770 (US9718792, 24) Show SMILES C\C=C\c1ccc(cc1)C1=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C1 |r,t:10| Show InChI InChI=1S/C17H22N2O5S/c1-4-5-12-6-8-13(9-7-12)15-10-14(24-19-15)11-17(2,16(20)18-21)25(3,22)23/h4-9,14,21H,10-11H2,1-3H3,(H,18,20)/b5-4+/t14-,17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520680 (CHEMBL4473969) Show SMILES C[C@@](C[C@H]1CN(C(=O)O1)c1ccc(cn1)-c1ccccc1)(C(=O)NO)S(C)(=O)=O |r| Show InChI InChI=1S/C19H21N3O6S/c1-19(17(23)21-25,29(2,26)27)10-15-12-22(18(24)28-15)16-9-8-14(11-20-16)13-6-4-3-5-7-13/h3-9,11,15,25H,10,12H2,1-2H3,(H,21,23)/t15-,19+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.120	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520681 (CHEMBL4514246) Show SMILES C\C=C\c1ccc(cc1)N1C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC1=O |r| Show InChI InChI=1S/C17H22N2O6S/c1-4-5-12-6-8-13(9-7-12)19-11-14(25-16(19)21)10-17(2,15(20)18-22)26(3,23)24/h4-9,14,22H,10-11H2,1-3H3,(H,18,20)/b5-4+/t14-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair
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	n/a	0.480	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair				3D Structure (crystal)
UDP-3-O-acyl-N-acetylglucosamine deacetylase (Pseudomonas aeruginosa)	BDBM50520672 (CHEMBL4517452) Show SMILES CC#Cc1ccc(cc1)N1C[C@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)OC1=O |r| Show InChI InChI=1S/C17H20N2O6S/c1-4-5-12-6-8-13(9-7-12)19-11-14(25-16(19)21)10-17(2,15(20)18-22)26(3,23)24/h6-9,14,22H,10-11H2,1-3H3,(H,18,20)/t14-,17+/m0/s1	PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	0.0630	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 secs by SPR method				J Med Chem 61: 9360-9370 (2018) Article DOI: 10.1021/acs.jmedchem.8b01287 BindingDB Entry DOI: 10.7270/Q20868QC
					More data for this Ligand-Target Pair