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Articleid 6100

Compile data set for download or QSAR
Found 32 hits of Enzyme Inhibition Constant Data   
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)


(Pseudomonas aeruginosa)
BDBM92263
PNG
(CS253)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)C(=O)NCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C22H24N4O5/c1-13(27)17(19(29)23-12-22(2)20(30)25-21(31)26-22)24-18(28)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,17,27H,12H2,1-2H3,(H,23,29)(H,24,28)(H2,25,26,30,31)/t13-,17+,22?/m1/s1
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM81707
PNG
(CS273 | LpxC Inhibitor, L8)
Show SMILES CN(C)c1ccc(cc1)C1=N[C@H](CO1)C(=O)NO
Show InChI InChI=1S/C12H15N3O3/c1-15(2)9-5-3-8(4-6-9)12-13-10(7-18-12)11(16)14-17/h3-6,10,17H,7H2,1-2H3,(H,14,16)/t10-/m1/s1
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92271
PNG
(CS264)
Show SMILES CC1(CNC(=O)[C@H](CN)NC(=O)c2ccc(cc2)-c2ccccc2)NC(=O)NC1=O
Show InChI InChI=1S/C21H23N5O4/c1-21(19(29)25-20(30)26-21)12-23-18(28)16(11-22)24-17(27)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-10,16H,11-12,22H2,1H3,(H,23,28)(H,24,27)(H2,25,26,29,30)/t16-,21?/m0/s1
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92284
PNG
(CS278)
Show SMILES CN(C)c1ccc(cc1)-c1nc(cs1)C(=O)NO
Show InChI InChI=1S/C12H13N3O2S/c1-15(2)9-5-3-8(4-6-9)12-13-10(7-18-12)11(16)14-17/h3-7,17H,1-2H3,(H,14,16)
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n/an/an/a 2.82E+4n/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)


(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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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)


(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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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)


(Pseudomonas aeruginosa)
BDBM92285
PNG
(CS279)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(F)cc1
Show InChI InChI=1S/C10H9FN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/t8-/m1/s1
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n/an/an/a 1.11E+4n/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)


(Pseudomonas aeruginosa)
BDBM92257
PNG
(CS023 | CS23)
Show SMILES CC1(CNC(=O)c2ccc(cc2)-c2ccc(Br)cc2)NC(=O)NC1=O
Show InChI InChI=1S/C18H16BrN3O3/c1-18(16(24)21-17(25)22-18)10-20-15(23)13-4-2-11(3-5-13)12-6-8-14(19)9-7-12/h2-9H,10H2,1H3,(H,20,23)(H2,21,22,24,25)
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92258
PNG
(CS243)
Show SMILES CC1(CNC(=O)c2ccc(cc2)C#CC#Cc2ccccc2)NC(=O)NC1=O
Show InChI InChI=1S/C22H17N3O3/c1-22(20(27)24-21(28)25-22)15-23-19(26)18-13-11-17(12-14-18)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,11-14H,15H2,1H3,(H,23,26)(H2,24,25,27,28)
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n/an/an/a 6.39E+4n/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)


(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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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)


(Pseudomonas aeruginosa)
BDBM92265
PNG
(CS255)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#CC#Cc1ccccc1)C(=O)NCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C26H24N4O5/c1-17(31)21(23(33)27-16-26(2)24(34)29-25(35)30-26)28-22(32)20-14-12-19(13-15-20)11-7-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-15,17,21,31H,16H2,1-2H3,(H,27,33)(H,28,32)(H2,29,30,34,35)/t17-,21+,26?/m1/s1
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n/an/an/a>1.00E+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
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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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)


(Pseudomonas aeruginosa)
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 2.15E+4n/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)


(Pseudomonas aeruginosa)
BDBM92255
PNG
(CS021 | CS21)
Show SMILES CC1(CNC(=O)c2ccc(cc2)-c2ccccc2)NC(=O)NC1=O
Show InChI InChI=1S/C18H17N3O3/c1-18(16(23)20-17(24)21-18)11-19-15(22)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,22)(H2,20,21,23,24)
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92256
PNG
(CS022 | CS22)
Show SMILES CC1(CNC(=O)c2ccc(cc2)C#Cc2ccccc2)NC(=O)NC1=O
Show InChI InChI=1S/C20H17N3O3/c1-20(18(25)22-19(26)23-20)13-21-17(24)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12H,13H2,1H3,(H,21,24)(H2,22,23,25,26)
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n/an/an/a 9.34E+4n/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)


(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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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)


(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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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)


(Pseudomonas aeruginosa)
BDBM92282
PNG
(CS276)
Show SMILES ONC(=O)C1=C[SiH2]C(=N1)c1ccc(F)cc1
Show InChI InChI=1S/C10H9FN2O2Si/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,16H2,(H,13,14)
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n/an/an/a 2.85E+4n/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)


(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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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)


(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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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)


(Pseudomonas aeruginosa)
BDBM92264
PNG
(CS254)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#Cc1ccccc1)C(=O)NCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C24H24N4O5/c1-15(29)19(21(31)25-14-24(2)22(32)27-23(33)28-24)26-20(30)18-12-10-17(11-13-18)9-8-16-6-4-3-5-7-16/h3-7,10-13,15,19,29H,14H2,1-2H3,(H,25,31)(H,26,30)(H2,27,28,32,33)/t15-,19+,24?/m1/s1
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n/an/an/a>1.00E+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
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
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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)


(Pseudomonas aeruginosa)
BDBM92276
PNG
(CS269)
Show SMILES ONC(=O)[C@H]1COC(=N1)c1ccc(OCc2cccc(F)c2)c(OC(F)(F)F)c1
Show InChI InChI=1S/C18H14F4N2O5/c19-12-3-1-2-10(6-12)8-27-14-5-4-11(7-15(14)29-18(20,21)22)17-23-13(9-28-17)16(25)24-26/h1-7,13,26H,8-9H2,(H,24,25)/t13-/m1/s1
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n/an/an/a>1.00E+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
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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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)
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 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)


(Pseudomonas aeruginosa)
BDBM92272
PNG
(CS265)
Show SMILES CC1(CNC(=O)[C@H](CN)NC(=O)c2ccc(cc2)C#CC#Cc2ccccc2)NC(=O)NC1=O
Show InChI InChI=1S/C25H23N5O4/c1-25(23(33)29-24(34)30-25)16-27-22(32)20(15-26)28-21(31)19-13-11-18(12-14-19)10-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,11-14,20H,15-16,26H2,1H3,(H,27,32)(H,28,31)(H2,29,30,33,34)/t20-,25?/m0/s1
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM92273
PNG
(CS266)
Show SMILES CC1(CNC(=O)[C@H](CN)NC(=O)c2ccc(cc2)C#Cc2ccccc2)NC(=O)NC1=O
Show InChI InChI=1S/C23H23N5O4/c1-23(21(31)27-22(32)28-23)14-25-20(30)18(13-24)26-19(29)17-11-9-16(10-12-17)8-7-15-5-3-2-4-6-15/h2-6,9-12,18H,13-14,24H2,1H3,(H,25,30)(H,26,29)(H2,27,28,31,32)/t18-,23?/m0/s1
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n/an/an/a>1.00E+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
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
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 1.56E+4n/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)


(Pseudomonas aeruginosa)
BDBM92274
PNG
(CS267)
Show SMILES CC1(CNC(=O)[C@H](CN)NC(=O)c2ccc(cc2)-c2ccc(Br)cc2)NC(=O)NC1=O
Show InChI InChI=1S/C21H22BrN5O4/c1-21(19(30)26-20(31)27-21)11-24-18(29)16(10-23)25-17(28)14-4-2-12(3-5-14)13-6-8-15(22)9-7-13/h2-9,16H,10-11,23H2,1H3,(H,24,29)(H,25,28)(H2,26,27,30,31)/t16-,21?/m0/s1
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n/an/an/a>1.00E+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
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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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)


(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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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)


(Pseudomonas aeruginosa)
BDBM92266
PNG
(CS256)
Show SMILES C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)-c1ccc(Br)cc1)C(=O)NCC1(C)NC(=O)NC1=O
Show InChI InChI=1S/C22H23BrN4O5/c1-12(28)17(19(30)24-11-22(2)20(31)26-21(32)27-22)25-18(29)15-5-3-13(4-6-15)14-7-9-16(23)10-8-14/h3-10,12,17,28H,11H2,1-2H3,(H,24,30)(H,25,29)(H2,26,27,31,32)/t12-,17+,22?/m1/s1
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n/an/an/a>1.00E+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
* indicates data uncertainty>20%