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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'MurA (P. aeruginosa)'   
Target
(Institution)
LigandTarget
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
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50370832
PNG
(CNICIN)
Show SMILES CC1=CCC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](C1)OC(=O)C(=C)[C@H](O)CO
Show InChI InChI=1S/C20H26O7/c1-11-5-4-6-14(9-21)8-17-18(13(3)20(25)27-17)16(7-11)26-19(24)12(2)15(23)10-22/h5,8,15-18,21-23H,2-4,6-7,9-10H2,1H3/b11-5-,14-8-/t15-,16+,17-,18-/m1/s1
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n/an/a 1.03E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50024894
PNG
((1R, 2S)-1,2-epoxypropyl-phosphonic acid | (2R,3S)...)
Show SMILES C[C@@H]1O[C@@H]1P(O)(O)=O
Show InChI InChI=1S/C3H7O4P/c1-2-3(7-2)8(4,5)6/h2-3H,1H3,(H2,4,5,6)/t2-,3+/m0/s1
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PubMed
n/an/a 1.05E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50194430
PNG
(CHEMBL374146 | CYNAROPICRIN)
Show SMILES OCC(=C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12
Show InChI InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
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PubMed
n/an/a 1.21E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM119070
PNG
(Cnicin (compound 5))
Show SMILES OC[C@@H](O)C(=C)C(=O)OC1C\C=C\CC\C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12
Show InChI InChI=1S/C19H24O7/c1-11(14(22)10-21)18(23)25-15-7-5-3-4-6-13(9-20)8-16-17(15)12(2)19(24)26-16/h3,5,8,14-17,20-22H,1-2,4,6-7,9-10H2/b5-3+,13-8-/t14-,15?,16-,17-/m1/s1
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n/an/a 1.67E+4n/an/an/an/an/an/a



University of Ljubljana, A?kerceva 7, 1000 Ljubljana, Slovenia





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More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50194428
PNG
(CHEMBL221283 | eupatoriopicrin)
Show SMILES C\C1=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](CC(C)=CCC1)OC(=O)C(\CO)=C\CO
Show InChI InChI=1S/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6-,15-7+/t16-,17-,18+/m1/s1
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n/an/a 1.98E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50194429
PNG
((-)-parthenolide | (1aR,7aS,10aS,10bS,Z)-1a,5-dime...)
Show SMILES C\C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1
Show InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5-/t11-,12-,13-,15+/m0/s1
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n/an/a 2.78E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50096873
PNG
((3aR,5S,8aR,9aR)-5,8a-dimethyl-3-methylidene-3a,5,...)
Show SMILES C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C=C12
Show InChI InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50370831
PNG
(DEHYDROCOSTUSLACTONE)
Show SMILES C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)C(=C)[C@@H]1CCC2=C
Show InChI InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h11-14H,1-7H2/t11-,12-,13-,14-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50194425
PNG
(CHEMBL218788 | alpha-cyclocostunolide)
Show SMILES CC1=CCC[C@@]2(C)CC[C@H]3[C@@H](OC(=O)C3=C)[C@H]12
Show InChI InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15+/m1/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50411242
PNG
(CHEMBL86416)
Show SMILES C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1
Show InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair
MurA (P. aeruginosa)


(Pseudomonas aeruginosa (G-proteobacteria))
BDBM50411242
PNG
(CHEMBL86416)
Show SMILES C\C1=C/CC\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1
Show InChI InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5+,11-9+/t13-,14+/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Saarland University

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa PAO1293 MurA in presence of UNAG


Citation and Details
More data for this
Ligand-Target Pair