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Compile Data Set for Download or QSAR

Found 94 hits of kd data for polymerid = 2396,6542   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92267
PNG
(CS257)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
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n/an/an/a 8n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92267
PNG
(CS257)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H18N2O4/c1-15(24)19(21(26)23-27)22-20(25)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-15,19,24,27H,1H3,(H,22,25)(H,23,26)/t15-,19+/m1/s1
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D3R
n/an/an/a 8.35n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92270
PNG
(CS263)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1
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n/an/an/a 14n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92269
PNG
(CS259)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
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n/an/an/a 20n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92269
PNG
(CS259)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
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D3R
n/an/an/a 20.1n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92260
PNG
(CS250)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C16H16BrN3O3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15(21)19-14(9-18)16(22)20-23/h1-8,14,23H,9,18H2,(H,19,21)(H,20,22)/t14-/m0/s1
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n/an/an/a 29n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92268
PNG
(CS258)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
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n/an/an/a 33n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92268
PNG
(CS258)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
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D3R
n/an/an/a 33.2n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92262
PNG
(CS252)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1
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D3R
n/an/an/a 58.6n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92262
PNG
(CS252)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C20H17N3O3/c21-14-18(20(25)23-26)22-19(24)17-12-10-16(11-13-17)9-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,10-13,18,26H,14,21H2,(H,22,24)(H,23,25)/t18-/m0/s1
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n/an/an/a 59n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92270
PNG
(CS263)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1
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D3R
n/an/an/a 74.5n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92270
PNG
(CS263)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1
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n/an/an/a 75n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92261
PNG
(CS251)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C18H17N3O3/c19-12-16(18(23)21-24)20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23)/t16-/m0/s1
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D3R
n/an/an/a 108n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92261
PNG
(CS251)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C18H17N3O3/c19-12-16(18(23)21-24)20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23)/t16-/m0/s1
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n/an/an/a 108n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92268
PNG
(CS258)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C17H17BrN2O4/c1-10(21)15(17(23)20-24)19-16(22)13-4-2-11(3-5-13)12-6-8-14(18)9-7-12/h2-10,15,21,24H,1H3,(H,19,22)(H,20,23)/t10-,15+/m1/s1
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n/an/an/a 122n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92259
PNG
(CS249)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c17-10-14(16(21)19-22)18-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14,22H,10,17H2,(H,18,20)(H,19,21)/t14-/m0/s1
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n/an/an/a 145n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92260
PNG
(CS250)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C16H16BrN3O3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15(21)19-14(9-18)16(22)20-23/h1-8,14,23H,9,18H2,(H,19,21)(H,20,22)/t14-/m0/s1
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n/an/an/a 190n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92260
PNG
(CS250)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C16H16BrN3O3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15(21)19-14(9-18)16(22)20-23/h1-8,14,23H,9,18H2,(H,19,21)(H,20,22)/t14-/m0/s1
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D3R
n/an/an/a 190n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92270
PNG
(CS263)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C17H18N2O4/c1-11(20)15(17(22)19-23)18-16(21)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-11,15,20,23H,1H3,(H,18,21)(H,19,22)/t11-,15+/m1/s1
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n/an/an/a 224n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92260
PNG
(CS250)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NO
Show InChI InChI=1S/C16H16BrN3O3/c17-13-7-5-11(6-8-13)10-1-3-12(4-2-10)15(21)19-14(9-18)16(22)20-23/h1-8,14,23H,9,18H2,(H,19,21)(H,20,22)/t14-/m0/s1
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n/an/an/a 242n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92259
PNG
(CS249)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c17-10-14(16(21)19-22)18-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14,22H,10,17H2,(H,18,20)(H,19,21)/t14-/m0/s1
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n/an/an/a 393n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92259
PNG
(CS249)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c17-10-14(16(21)19-22)18-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14,22H,10,17H2,(H,18,20)(H,19,21)/t14-/m0/s1
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D3R
n/an/an/a 393n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92280
PNG
(CS274)
Show SMILES CCCc1ccc(cc1)-c1ccc(cc1)C1=N[C@H](CO1)C(=O)NO
Show InChI InChI=1S/C19H20N2O3/c1-2-3-13-4-6-14(7-5-13)15-8-10-16(11-9-15)19-20-17(12-24-19)18(22)21-23/h4-11,17,23H,2-3,12H2,1H3,(H,21,22)/t17-/m1/s1
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n/an/an/a 415n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92278
PNG
(CS271)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H8F4N2O3/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/t8-/m1/s1
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n/an/an/a 443n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92259
PNG
(CS249)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NO
Show InChI InChI=1S/C16H17N3O3/c17-10-14(16(21)19-22)18-15(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9,14,22H,10,17H2,(H,18,20)(H,19,21)/t14-/m0/s1
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n/an/an/a 732n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92277
PNG
(CS270)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/t7-/m1/s1
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n/an/an/a 744n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92279
PNG
(CS272)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C12H10FN3O3/c13-7-1-2-8-6(3-7)4-9(14-8)12-15-10(5-19-12)11(17)16-18/h1-4,10,14,18H,5H2,(H,16,17)/t10-/m1/s1
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n/an/an/a 772n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23434
PNG
(dodecanoate | dodecanoate, 3)
Show SMILES CCCCCCCCCCCC([O-])=O
Show InChI InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14)/p-1
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PubMed
n/an/an/a 900n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92278
PNG
(CS271)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H8F4N2O3/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/t8-/m1/s1
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D3R
n/an/an/a 1.03E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92278
PNG
(CS271)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H8F4N2O3/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/t8-/m1/s1
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n/an/an/a 1.03E+3n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92269
PNG
(CS259)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C19H18N2O4/c1-13(22)17(19(24)21-25)20-18(23)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-13,17,22,25H,1H3,(H,20,23)(H,21,24)/t13-,17+/m1/s1
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n/an/an/a 1.21E+3n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92279
PNG
(CS272)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C12H10FN3O3/c13-7-1-2-8-6(3-7)4-9(14-8)12-15-10(5-19-12)11(17)16-18/h1-4,10,14,18H,5H2,(H,16,17)/t10-/m1/s1
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D3R
n/an/an/a 1.50E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92281
PNG
(CS275)
Show SMILES ONC(=O)c1csc(n1)-c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C11H6ClF3N2O3S/c12-6-3-5(1-2-8(6)20-11(13,14)15)10-16-7(4-21-10)9(18)17-19/h1-4,19H,(H,17,18)
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n/an/an/a 1.82E+3n/an/an/a7.025



CSAR



Assay Description
OctetRed


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23445
PNG
(3-(heptyloxy)benzoate | benzoic acid derivative, 1...)
Show SMILES CCCCCCCOc1cccc(c1)C([O-])=O
Show InChI InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)/p-1
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n/an/an/a 2.00E+3n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92279
PNG
(CS272)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C12H10FN3O3/c13-7-1-2-8-6(3-7)4-9(14-8)12-15-10(5-19-12)11(17)16-18/h1-4,10,14,18H,5H2,(H,16,17)/t10-/m1/s1
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n/an/an/a 2.25E+3n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23439
PNG
(4-(heptyloxy)benzoate | benzoic acid derivative, 8)
Show SMILES CCCCCCCOc1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C14H20O3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3,(H,15,16)/p-1
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Article
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n/an/an/a 2.30E+3n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92279
PNG
(CS272)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C12H10FN3O3/c13-7-1-2-8-6(3-7)4-9(14-8)12-15-10(5-19-12)11(17)16-18/h1-4,10,14,18H,5H2,(H,16,17)/t10-/m1/s1
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n/an/an/a 2.50E+3n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23440
PNG
(2-[4-(heptyloxy)phenyl]acetate | [4-(heptyloxy)phe...)
Show SMILES CCCCCCCOc1ccc(CC([O-])=O)cc1
Show InChI InChI=1S/C15H22O3/c1-2-3-4-5-6-11-18-14-9-7-13(8-10-14)12-15(16)17/h7-10H,2-6,11-12H2,1H3,(H,16,17)/p-1
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Article
PubMed
n/an/an/a 2.60E+3n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92261
PNG
(CS251)
Show SMILES NC[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C18H17N3O3/c19-12-16(18(23)21-24)20-17(22)15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-5,8-11,16,24H,12,19H2,(H,20,22)(H,21,23)/t16-/m0/s1
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n/an/an/a 2.67E+3n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92283
PNG
(CS277)
Show SMILES ONC(=O)c1csc(n1)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H6F4N2O2S/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-4,19H,(H,17,18)
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D3R
n/an/an/a 2.91E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92283
PNG
(CS277)
Show SMILES ONC(=O)c1csc(n1)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H6F4N2O2S/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-4,19H,(H,17,18)
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n/an/an/a 2.91E+3n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92283
PNG
(CS277)
Show SMILES ONC(=O)c1csc(n1)-c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H6F4N2O2S/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-4,19H,(H,17,18)
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n/an/an/a 3.50E+3n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92277
PNG
(CS270)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/t7-/m1/s1
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D3R
n/an/an/a 3.80E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92277
PNG
(CS270)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(OC(F)(F)F)c(Cl)c1
Show InChI InChI=1S/C11H8ClF3N2O4/c12-6-3-5(1-2-8(6)21-11(13,14)15)10-16-7(4-20-10)9(18)17-19/h1-3,7,19H,4H2,(H,17,18)/t7-/m1/s1
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n/an/an/a 3.80E+3n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92278
PNG
(CS271)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(F)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H8F4N2O3/c12-7-2-1-5(3-6(7)11(13,14)15)10-16-8(4-20-10)9(18)17-19/h1-3,8,19H,4H2,(H,17,18)/t8-/m1/s1
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n/an/an/a 3.96E+3n/an/an/a7.025



CSAR



Assay Description
ITC


CSAR 1: (2012)

More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23438
PNG
(4-[(1E)-oct-1-en-1-yl]benzoate | benzoic acid deri...)
Show SMILES CCCCCC\C=C\c1ccc(cc1)C([O-])=O
Show InChI InChI=1S/C15H20O2/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17/h7-12H,2-6H2,1H3,(H,16,17)/p-1/b8-7+
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Article
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n/an/an/a 6.20E+3n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23443
PNG
(4-(heptyloxy)-3-nitrobenzoate | benzoic acid deriv...)
Show SMILES CCCCCCCOc1ccc(cc1[N+]([O-])=O)C([O-])=O
Show InChI InChI=1S/C14H19NO5/c1-2-3-4-5-6-9-20-13-8-7-11(14(16)17)10-12(13)15(18)19/h7-8,10H,2-6,9H2,1H3,(H,16,17)/p-1
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Article
PubMed
n/an/an/a 6.40E+3n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM23433
PNG
(decanoate | decanoate, 2)
Show SMILES CCCCCCCCCC([O-])=O
Show InChI InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/p-1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/a 7.00E+3n/an/an/a7.030



University of San Francisco



Assay Description
Ligand binding to A. aeolicus LpxC was assayed by isothermal titration using isothermal microcalorimeter from Microcal, Inc. (Northampton, MA). The e...


Bioorg Med Chem 15: 2617-23 (2007)


Article DOI: 10.1016/j.bmc.2007.01.044
BindingDB Entry DOI: 10.7270/Q2TT4P8Q
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92275
PNG
(CS268)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H9N3O5/c14-9(12-15)8-5-18-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-4,8,15H,5H2,(H,12,14)/t8-/m1/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

D3R
n/an/an/a 7.25E+3n/an/an/an/an/a



D3R



Assay Description
Thermofluor_Method1


D3R 224: (2015)


BindingDB Entry DOI: 10.7270/Q2HM57BR
More data for this
Ligand-Target Pair
UDP-3-O-Acyl-GlcNAc Deacetylase (LpxC)


(Aquifex aeolicus)
BDBM92275
PNG
(CS268)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C10H9N3O5/c14-9(12-15)8-5-18-10(11-8)6-1-3-7(4-2-6)13(16)17/h1-4,8,15H,5H2,(H,12,14)/t8-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

PubMed
n/an/an/a 7.25E+3n/an/an/a7.025



CSAR



Assay Description
Thermofluor


CSAR 1: (2012)

More data for this
Ligand-Target Pair
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