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Compile Data Set for Download or QSAR

Found 477 hits with Last Name = 'andersen' and Initial = 'oa'   
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
Endochitinase B1


(Aspergillus fumigatus)
BDBM50173286
PNG
(5-[3-[amino-(methylcarbamoylamino)methylidene]amin...)
Show SMILES CNC(=O)NC(N)=NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18+,19+,20+/m1/s1
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17n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhihitory activity against Chitinase B1 (AfChiB1) using fuorometric assay with 4-methylumbelliferyl-b-D-N,N0-diacetylchitobiose as substrate


Bioorg Med Chem Lett 15: 4717-21 (2005)


Article DOI: 10.1016/j.bmcl.2005.07.068
BindingDB Entry DOI: 10.7270/Q2MS3S9T
More data for this
Ligand-Target Pair
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM81509
PNG
(Bisdionin F)
Show SMILES Cn1cnc2n(C)c(=O)n(CCCn3c(=O)n(C)c4nc[nH]c4c3=O)c(=O)c12
Show InChI InChI=1S/C16H18N8O4/c1-20-8-19-12-10(20)14(26)24(16(28)22(12)3)6-4-5-23-13(25)9-11(18-7-17-9)21(2)15(23)27/h7-8H,4-6H2,1-3H3,(H,17,18)
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420 -37.9 920n/an/an/an/a5.237



University of Edinburgh



Assay Description
Chitnase inhibition by bisdionin compounds.


Chem Biol 18: 569-79 (2011)


Article DOI: 10.1016/j.chembiol.2011.02.017
BindingDB Entry DOI: 10.7270/Q28W3BSN
More data for this
Ligand-Target Pair
Endochitinase B1


(Aspergillus fumigatus)
BDBM10850
PNG
(1-(5-Oxohexyl)theobromine (pentoxifylline) | 3,7-d...)
Show SMILES CC(=O)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O
Show InChI InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
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3.70E+4 -26.3 1.26E+5n/an/an/an/a5.537



University of Dundee



Assay Description
The IC50s of inhibitor against the human chitinase were determined using the fluorogenic substrate 4MU-NAG3. The fluorescence of the liberated 4MU wa...


Chem Biol 12: 973-80 (2005)


Article DOI: 10.1016/j.chembiol.2005.07.009
BindingDB Entry DOI: 10.7270/Q2765CJG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50501754
PNG
(CHEMBL4071396)
Show SMILES C[C@@H](O)[C@H](NC1CCCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O4/c1-19(31)26(27(32)29-33)28-25-4-2-3-23-17-21(11-12-24(23)25)8-5-20-6-9-22(10-7-20)18-30-13-15-34-16-14-30/h6-7,9-12,17,19,25-26,28,31,33H,2-4,13-16,18H2,1H3,(H,29,32)/t19-,25?,26+/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501764
PNG
(CHEMBL4061199)
Show SMILES CC(C)(O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O4/c1-27(2,32)25(26(31)29-33)28-24-12-10-22-17-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)18-30-13-15-34-16-14-30/h4-5,7-9,11,17,24-25,28,32-33H,10,12-16,18H2,1-2H3,(H,29,31)/t24-,25+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 847


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501762
PNG
(CHEMBL4081478)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2C)cc1)C(=O)NO
Show InChI InChI=1S/C26H28N4O3/c1-17(31)25(26(32)29-33)28-24-12-10-22-15-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)16-30-14-13-27-18(30)2/h4-5,7-9,11,13-15,17,24-25,28,31,33H,10,12,16H2,1-2H3,(H,29,32)/t17-,24+,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501755
PNG
(CHEMBL4077947)
Show SMILES C[C@@H](O)[C@H](NC1CCOc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O5/c1-18(30)25(26(31)28-32)27-23-10-13-34-24-16-20(8-9-22(23)24)5-2-19-3-6-21(7-4-19)17-29-11-14-33-15-12-29/h3-4,6-9,16,18,23,25,27,30,32H,10-15,17H2,1H3,(H,28,31)/t18-,23?,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501779
PNG
(CHEMBL4102207)
Show SMILES C[C@@H](O)[C@H](NC1COCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O5/c1-18(30)25(26(31)28-32)27-24-17-34-16-22-14-20(8-9-23(22)24)5-2-19-3-6-21(7-4-19)15-29-10-12-33-13-11-29/h3-4,6-9,14,18,24-25,27,30,32H,10-13,15-17H2,1H3,(H,28,31)/t18-,24?,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501782
PNG
(CHEMBL4087371)
Show SMILES C[C@@H](O)[C@H](NC1CCCc2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H24N2O3/c1-15(25)21(22(26)24-27)23-20-9-5-8-18-14-17(12-13-19(18)20)11-10-16-6-3-2-4-7-16/h2-4,6-7,12-15,20-21,23,25,27H,5,8-9H2,1H3,(H,24,26)/t15-,20?,21+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501780
PNG
(CHEMBL4083988)
Show SMILES CC(C)(N)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O3/c1-27(2,28)25(26(32)30-33)29-24-12-10-22-17-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)18-31-13-15-34-16-14-31/h4-5,7-9,11,17,24-25,29,33H,10,12-16,18,28H2,1-2H3,(H,30,32)/t24-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 847


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501764
PNG
(CHEMBL4061199)
Show SMILES CC(C)(O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O4/c1-27(2,32)25(26(31)29-33)28-24-12-10-22-17-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)18-30-13-15-34-16-14-30/h4-5,7-9,11,17,24-25,28,32-33H,10,12-16,18H2,1-2H3,(H,29,31)/t24-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501768
PNG
(CHEMBL4102818)
Show SMILES C[C@@H](O)[C@H](NC1CCN(C)c2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H25N3O3/c1-15(26)21(22(27)24-28)23-19-12-13-25(2)20-14-17(10-11-18(19)20)9-8-16-6-4-3-5-7-16/h3-7,10-11,14-15,19,21,23,26,28H,12-13H2,1-2H3,(H,24,27)/t15-,19?,21+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501756
PNG
(CHEMBL4066982)
Show SMILES C[C@@H](O)[C@H](NC1CCN(C)c2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O4/c1-19(32)26(27(33)29-34)28-24-11-12-30(2)25-17-21(9-10-23(24)25)6-3-20-4-7-22(8-5-20)18-31-13-15-35-16-14-31/h4-5,7-10,17,19,24,26,28,32,34H,11-16,18H2,1-2H3,(H,29,33)/t19-,24?,26+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501753
PNG
(CHEMBL4098438)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24+,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 847


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501780
PNG
(CHEMBL4083988)
Show SMILES CC(C)(N)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O3/c1-27(2,28)25(26(32)30-33)29-24-12-10-22-17-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)18-31-13-15-34-16-14-31/h4-5,7-9,11,17,24-25,29,33H,10,12-16,18,28H2,1-2H3,(H,30,32)/t24-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501753
PNG
(CHEMBL4098438)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24+,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501778
PNG
(CHEMBL4098674)
Show SMILES C[C@@H](O)[C@H](NC1COCc2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H22N2O4/c1-14(24)20(21(25)23-26)22-19-13-27-12-17-11-16(9-10-18(17)19)8-7-15-5-3-2-4-6-15/h2-6,9-11,14,19-20,22,24,26H,12-13H2,1H3,(H,23,25)/t14-,19?,20+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501752
PNG
(CHEMBL4095059)
Show SMILES C[C@@H](O)[C@H](NC1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24?,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501770
PNG
(CHEMBL4092719)
Show SMILES CC(C)(N)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CO)cc1)C(=O)NO
Show InChI InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 847


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501754
PNG
(CHEMBL4071396)
Show SMILES C[C@@H](O)[C@H](NC1CCCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O4/c1-19(31)26(27(32)29-33)28-25-4-2-3-23-17-21(11-12-24(23)25)8-5-20-6-9-22(10-7-20)18-30-13-15-34-16-14-30/h6-7,9-12,17,19,25-26,28,31,33H,2-4,13-16,18H2,1H3,(H,29,32)/t19-,25?,26+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501764
PNG
(CHEMBL4061199)
Show SMILES CC(C)(O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O4/c1-27(2,32)25(26(31)29-33)28-24-12-10-22-17-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)18-30-13-15-34-16-14-30/h4-5,7-9,11,17,24-25,28,32-33H,10,12-16,18H2,1-2H3,(H,29,31)/t24-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501767
PNG
(CHEMBL4091763)
Show SMILES CC(C)(N)[C@H](NC1COCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CO)cc1)C(=O)NO
Show InChI InChI=1S/C27H31N5O4/c1-27(2,28)25(26(34)31-35)30-23-17-36-16-21-13-19(9-10-22(21)23)6-3-18-4-7-20(8-5-18)14-32-12-11-29-24(32)15-33/h4-5,7-13,23,25,30,33,35H,14-17,28H2,1-2H3,(H,31,34)/t23?,25-/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501753
PNG
(CHEMBL4098438)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24+,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (Human))
BDBM50420474
PNG
(CHEMBL2086889 | US9073941, 607)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C15H15N5O3/c1-4-20-13-11(14(21)19(2)15(22)17-13)16-12(18-20)9-5-7-10(23-3)8-6-9/h5-8H,4H2,1-3H3
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Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of caspase3


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase


(Escherichia coli)
BDBM50501783
PNG
(CHEMBL4064896)
Show SMILES C[C@@H](O)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24-,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501761
PNG
(CHEMBL4068010)
Show SMILES COC1CCN(Cc2ccc(cc2)C#Cc2ccc3[C@H](CCc3c2)N[C@@H]([C@@H](C)O)C(=O)NO)CC1
Show InChI InChI=1S/C28H35N3O4/c1-19(32)27(28(33)30-34)29-26-12-10-23-17-21(9-11-25(23)26)6-3-20-4-7-22(8-5-20)18-31-15-13-24(35-2)14-16-31/h4-5,7-9,11,17,19,24,26-27,29,32,34H,10,12-16,18H2,1-2H3,(H,30,33)/t19-,26+,27+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501770
PNG
(CHEMBL4092719)
Show SMILES CC(C)(N)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CO)cc1)C(=O)NO
Show InChI InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501762
PNG
(CHEMBL4081478)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2C)cc1)C(=O)NO
Show InChI InChI=1S/C26H28N4O3/c1-17(31)25(26(32)29-33)28-24-12-10-22-15-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)16-30-14-13-27-18(30)2/h4-5,7-9,11,13-15,17,24-25,28,31,33H,10,12,16H2,1-2H3,(H,29,32)/t17-,24+,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501770
PNG
(CHEMBL4092719)
Show SMILES CC(C)(N)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CO)cc1)C(=O)NO
Show InChI InChI=1S/C27H31N5O3/c1-27(2,28)25(26(34)31-35)30-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-29-24(32)17-33/h4-5,7-9,11,13-15,23,25,30,33,35H,10,12,16-17,28H2,1-2H3,(H,31,34)/t23-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501752
PNG
(CHEMBL4095059)
Show SMILES C[C@@H](O)[C@H](NC1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24?,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501763
PNG
(CHEMBL4099505)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CCO)cc1)C(=O)NO
Show InChI InChI=1S/C27H30N4O4/c1-18(33)26(27(34)30-35)29-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-31-14-13-28-25(31)12-15-32/h3-4,6-8,10,13-14,16,18,24,26,29,32-33,35H,9,11-12,15,17H2,1H3,(H,30,34)/t18-,24+,26+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501763
PNG
(CHEMBL4099505)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CCO)cc1)C(=O)NO
Show InChI InChI=1S/C27H30N4O4/c1-18(33)26(27(34)30-35)29-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-31-14-13-28-25(31)12-15-32/h3-4,6-8,10,13-14,16,18,24,26,29,32-33,35H,9,11-12,15,17H2,1H3,(H,30,34)/t18-,24+,26+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501767
PNG
(CHEMBL4091763)
Show SMILES CC(C)(N)[C@H](NC1COCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CO)cc1)C(=O)NO
Show InChI InChI=1S/C27H31N5O4/c1-27(2,28)25(26(34)31-35)30-23-17-36-16-21-13-19(9-10-22(21)23)6-3-18-4-7-20(8-5-18)14-32-12-11-29-24(32)15-33/h4-5,7-13,23,25,30,33,35H,14-17,28H2,1-2H3,(H,31,34)/t23?,25-/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501761
PNG
(CHEMBL4068010)
Show SMILES COC1CCN(Cc2ccc(cc2)C#Cc2ccc3[C@H](CCc3c2)N[C@@H]([C@@H](C)O)C(=O)NO)CC1
Show InChI InChI=1S/C28H35N3O4/c1-19(32)27(28(33)30-34)29-26-12-10-23-17-21(9-11-25(23)26)6-3-20-4-7-22(8-5-20)18-31-15-13-24(35-2)14-16-31/h4-5,7-9,11,17,19,24,26-27,29,32,34H,10,12-16,18H2,1-2H3,(H,30,33)/t19-,26+,27+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501782
PNG
(CHEMBL4087371)
Show SMILES C[C@@H](O)[C@H](NC1CCCc2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C22H24N2O3/c1-15(25)21(22(26)24-27)23-20-9-5-8-18-14-17(12-13-19(18)20)11-10-16-6-3-2-4-7-16/h2-4,6-7,12-15,20-21,23,25,27H,5,8-9H2,1H3,(H,24,26)/t15-,20?,21+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501766
PNG
(CHEMBL4070896)
Show SMILES CC(C)(N)[C@H](NC1COCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O4/c1-27(2,28)25(26(32)30-33)29-24-18-35-17-22-15-20(9-10-23(22)24)6-3-19-4-7-21(8-5-19)16-31-11-13-34-14-12-31/h4-5,7-10,15,24-25,29,33H,11-14,16-18,28H2,1-2H3,(H,30,32)/t24?,25-/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501755
PNG
(CHEMBL4077947)
Show SMILES C[C@@H](O)[C@H](NC1CCOc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O5/c1-18(30)25(26(31)28-32)27-23-10-13-34-24-16-20(8-9-22(23)24)5-2-19-3-6-21(7-4-19)17-29-11-14-33-15-12-29/h3-4,6-9,16,18,23,25,27,30,32H,10-15,17H2,1H3,(H,28,31)/t18-,23?,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501760
PNG
(CHEMBL4078871)
Show SMILES CNCCOCc1ccc(cc1)C#Cc1ccc2[C@H](CCc2c1)N[C@@H]([C@@H](C)O)C(=O)NO
Show InChI InChI=1S/C25H31N3O4/c1-17(29)24(25(30)28-31)27-23-12-10-21-15-19(9-11-22(21)23)6-3-18-4-7-20(8-5-18)16-32-14-13-26-2/h4-5,7-9,11,15,17,23-24,26-27,29,31H,10,12-14,16H2,1-2H3,(H,28,30)/t17-,23+,24+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501786
PNG
(CHEMBL4089353)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(Cn2ccnc2CO)cc1)C(=O)NO
Show InChI InChI=1S/C26H28N4O4/c1-17(32)25(26(33)29-34)28-23-11-9-21-14-19(8-10-22(21)23)5-2-18-3-6-20(7-4-18)15-30-13-12-27-24(30)16-31/h3-4,6-8,10,12-14,17,23,25,28,31-32,34H,9,11,15-16H2,1H3,(H,29,33)/t17-,23+,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501780
PNG
(CHEMBL4083988)
Show SMILES CC(C)(N)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O3/c1-27(2,28)25(26(32)30-33)29-24-12-10-22-17-20(9-11-23(22)24)6-3-19-4-7-21(8-5-19)18-31-13-15-34-16-14-31/h4-5,7-9,11,17,24-25,29,33H,10,12-16,18,28H2,1-2H3,(H,30,32)/t24-,25+/m0/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501779
PNG
(CHEMBL4102207)
Show SMILES C[C@@H](O)[C@H](NC1COCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O5/c1-18(30)25(26(31)28-32)27-24-17-34-16-22-14-20(8-9-23(22)24)5-2-19-3-6-21(7-4-19)15-29-10-12-33-13-11-29/h3-4,6-9,14,18,24-25,27,30,32H,10-13,15-17H2,1H3,(H,28,31)/t18-,24?,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501775
PNG
(CHEMBL4077504)
Show SMILES C[C@@H](O)[C@H](NC1CCc2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H22N2O3/c1-14(24)20(21(25)23-26)22-19-12-10-17-13-16(9-11-18(17)19)8-7-15-5-3-2-4-6-15/h2-6,9,11,13-14,19-20,22,24,26H,10,12H2,1H3,(H,23,25)/t14-,19?,20+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501766
PNG
(CHEMBL4070896)
Show SMILES CC(C)(N)[C@H](NC1COCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H34N4O4/c1-27(2,28)25(26(32)30-33)29-24-18-35-17-22-15-20(9-10-23(22)24)6-3-19-4-7-21(8-5-19)16-31-11-13-34-14-12-31/h4-5,7-10,15,24-25,29,33H,11-14,16-18,28H2,1-2H3,(H,30,32)/t24?,25-/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Pseudomonas aeruginosa)
BDBM50501783
PNG
(CHEMBL4064896)
Show SMILES C[C@@H](O)[C@H](N[C@@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCOCC2)cc1)C(=O)NO
Show InChI InChI=1S/C26H31N3O4/c1-18(30)25(26(31)28-32)27-24-11-9-22-16-20(8-10-23(22)24)5-2-19-3-6-21(7-4-19)17-29-12-14-33-15-13-29/h3-4,6-8,10,16,18,24-25,27,30,32H,9,11-15,17H2,1H3,(H,28,31)/t18-,24-,25+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501758
PNG
(CHEMBL4104633)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCCCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O3/c1-19(31)26(27(32)29-33)28-25-14-12-23-17-21(11-13-24(23)25)8-5-20-6-9-22(10-7-20)18-30-15-3-2-4-16-30/h6-7,9-11,13,17,19,25-26,28,31,33H,2-4,12,14-16,18H2,1H3,(H,29,32)/t19-,25+,26+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

More data for this
Ligand-Target Pair
Protein-glutamine gamma-glutamyltransferase 2 (TG2)


(Homo sapiens (Human))
BDBM50420459
PNG
(CHEMBL2086528)
Show SMILES C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCN(CC1)C(=O)C12CC3CC(CC(C3)C1)C2
Show InChI InChI=1S/C24H31N3O4S/c1-2-22(28)25-20-3-5-21(6-4-20)32(30,31)27-9-7-26(8-10-27)23(29)24-14-17-11-18(15-24)13-19(12-17)16-24/h2-6,17-19H,1,7-16H2,(H,25,28)
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Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of human recombinant TG2 by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50501758
PNG
(CHEMBL4104633)
Show SMILES C[C@@H](O)[C@H](N[C@H]1CCc2cc(ccc12)C#Cc1ccc(CN2CCCCC2)cc1)C(=O)NO
Show InChI InChI=1S/C27H33N3O3/c1-19(31)26(27(32)29-33)28-25-14-12-23-17-21(11-13-24(23)25)8-5-20-6-9-22(10-7-20)18-30-15-3-2-4-16-30/h6-7,9-11,13,17,19,25-26,28,31,33H,2-4,12,14-16,18H2,1H3,(H,29,32)/t19-,25+,26+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

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


(Escherichia coli)
BDBM50501777
PNG
(CHEMBL4070767)
Show SMILES C[C@@H](O)[C@H](NC1CCOc2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H22N2O4/c1-14(24)20(21(25)23-26)22-18-11-12-27-19-13-16(9-10-17(18)19)8-7-15-5-3-2-4-6-15/h2-6,9-10,13-14,18,20,22,24,26H,11-12H2,1H3,(H,23,25)/t14-,18?,20+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922


Bioorg Med Chem Lett 27: 1670-1680 (2017)

More data for this
Ligand-Target Pair
Transglutaminase-3 (TG3)


(Homo sapiens (Human))
BDBM50420474
PNG
(CHEMBL2086889 | US9073941, 607)
Show SMILES CCn1nc(nc2c1nc(=O)n(C)c2=O)-c1ccc(OC)cc1
Show InChI InChI=1S/C15H15N5O3/c1-4-20-13-11(14(21)19(2)15(22)17-13)16-12(18-20)9-5-7-10(23-3)8-6-9/h5-8H,4H2,1-3H3
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Evotec (UK) Ltd

Curated by ChEMBL


Assay Description
Inhibition of thrombin activated human TG3 by fluorescent transamidation assay


J Med Chem 55: 1021-46 (2012)


Article DOI: 10.1021/jm201310y
BindingDB Entry DOI: 10.7270/Q2CN7560
More data for this
Ligand-Target Pair
UDP-3-O-acyl-GlcNAc deacetylase (LpxC)


(Pseudomonas aeruginosa)
BDBM50501777
PNG
(CHEMBL4070767)
Show SMILES C[C@@H](O)[C@H](NC1CCOc2cc(ccc12)C#Cc1ccccc1)C(=O)NO
Show InChI InChI=1S/C21H22N2O4/c1-14(24)20(21(25)23-26)22-18-11-12-27-19-13-16(9-10-17(18)19)8-7-15-5-3-2-4-6-15/h2-6,9-10,13-14,18,20,22,24,26H,11-12H2,1H3,(H,23,25)/t14-,18?,20+/m1/s1
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Cubist Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of LpxC in Pseudomonas aeruginosa isolate 44 ATCC 27853


Bioorg Med Chem Lett 27: 1670-1680 (2017)

More data for this
Ligand-Target Pair
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