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PubMed code 21676616

Compile data set for download or QSAR
Found 15 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
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348181
PNG
(CHEMBL1800870)
Show SMILES NCC[NH+]1CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O |r|
Show InChI InChI=1S/C14H25N5O5S/c15-5-9-17-6-1-2-10(3-7-17)16-14(21)18-8-4-11-12(18)13(20)19(11)25(22,23)24/h10-12H,1-9,15H2,(H,16,21)(H,22,23,24)/t10-,11+,12-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348182
PNG
(CHEMBL1800871)
Show SMILES CN(C)CC[NH+]1CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O |r|
Show InChI InChI=1S/C16H29N5O5S/c1-18(2)10-11-19-7-3-4-12(5-8-19)17-16(23)20-9-6-13-14(20)15(22)21(13)27(24,25)26/h12-14H,3-11H2,1-2H3,(H,17,23)(H,24,25,26)/t12-,13+,14-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348179
PNG
(CHEMBL1800868)
Show SMILES OCC[NH+]1CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O |r|
Show InChI InChI=1S/C14H24N4O6S/c19-9-8-16-5-1-2-10(3-6-16)15-14(21)17-7-4-11-12(17)13(20)18(11)25(22,23)24/h10-12,19H,1-9H2,(H,15,21)(H,22,23,24)/t10-,11+,12-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50309899
PNG
((1S,5R)-2-((S)-azepan-4-ylcarbamoyl)-7-oxo-2,6-dia...)
Show SMILES OS(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]1CCCNCC1 |r|
Show InChI InChI=1S/C12H20N4O5S/c17-11-10-9(16(11)22(19,20)21)4-7-15(10)12(18)14-8-2-1-5-13-6-3-8/h8-10,13H,1-7H2,(H,14,18)(H,19,20,21)/t8-,9+,10-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348180
PNG
(CHEMBL1800869)
Show SMILES OCCC[NH+]1CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O |r|
Show InChI InChI=1S/C15H26N4O6S/c20-10-2-7-17-6-1-3-11(4-8-17)16-15(22)18-9-5-12-13(18)14(21)19(12)26(23,24)25/h11-13,20H,1-10H2,(H,16,22)(H,23,24,25)/t11-,12+,13-/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348178
PNG
(CHEMBL1800867)
Show SMILES C[N+]1(C)CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O |r|
Show InChI InChI=1S/C14H24N4O5S/c1-18(2)8-3-4-10(6-9-18)15-14(20)16-7-5-11-12(16)13(19)17(11)24(21,22)23/h10-12H,3-9H2,1-2H3,(H-,15,20,21,22,23)/t10-,11+,12-/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348187
PNG
(CHEMBL1800876)
Show SMILES CN(C)CCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C12H22N4O5S/c1-14(2)7-4-3-6-13-12(18)15-8-5-9-10(15)11(17)16(9)22(19,20)21/h9-10H,3-8H2,1-2H3,(H,13,18)(H,19,20,21)/t9-,10+/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348185
PNG
(CHEMBL1800874)
Show SMILES CC(C)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C9H15N3O5S/c1-5(2)10-9(14)11-4-3-6-7(11)8(13)12(6)18(15,16)17/h5-7H,3-4H2,1-2H3,(H,10,14)(H,15,16,17)/t6-,7+/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348188
PNG
(CHEMBL1800877)
Show SMILES CN(C)CCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C13H24N4O5S/c1-15(2)8-5-3-4-7-14-13(19)16-9-6-10-11(16)12(18)17(10)23(20,21)22/h10-11H,3-9H2,1-2H3,(H,14,19)(H,20,21,22)/t10-,11+/m1/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348186
PNG
(CHEMBL1800875)
Show SMILES CN(C)CCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C11H20N4O5S/c1-13(2)6-3-5-12-11(17)14-7-4-8-9(14)10(16)15(8)21(18,19)20/h8-9H,3-7H2,1-2H3,(H,12,17)(H,18,19,20)/t8-,9+/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348177
PNG
(CHEMBL1800866)
Show SMILES C[NH+]1CCC[C@@H](CC1)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O |r|
Show InChI InChI=1S/C13H22N4O5S/c1-15-6-2-3-9(4-7-15)14-13(19)16-8-5-10-11(16)12(18)17(10)23(20,21)22/h9-11H,2-8H2,1H3,(H,14,19)(H,20,21,22)/t9-,10+,11-/m0/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348190
PNG
(CHEMBL1800183)
Show SMILES CNCCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C11H20N4O5S/c1-12-5-2-3-6-13-11(17)14-7-4-8-9(14)10(16)15(8)21(18,19)20/h8-9,12H,2-7H2,1H3,(H,13,17)(H,18,19,20)/t8-,9+/m1/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348189
PNG
(CHEMBL1800878)
Show SMILES CNCCCNC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C10H18N4O5S/c1-11-4-2-5-12-10(16)13-6-3-7-8(13)9(15)14(7)20(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,16)(H,17,18,19)/t7-,8+/m1/s1
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n/an/a 5.30E+3n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348184
PNG
(CHEMBL1800873)
Show SMILES NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(O)(=O)=O |r|
Show InChI InChI=1S/C6H9N3O5S/c7-6(11)8-2-1-3-4(8)5(10)9(3)15(12,13)14/h3-4H,1-2H2,(H2,7,11)(H,12,13,14)/t3-,4+/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))		BDBM50348183
PNG
(CHEMBL1800872)
Show SMILES OS(=O)(=O)N1[C@@H]2CCN[C@@H]2C1=O |r|
Show InChI InChI=1S/C5H8N2O4S/c8-5-4-3(1-2-6-4)7(5)12(9,10)11/h3-4,6H,1-2H2,(H,9,10,11)/t3-,4+/m1/s1
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n/an/a>2.50E+5n/an/an/an/an/an/a



Merck Research Labs

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa CL5701 AmpC by spectrophotometric assay

Bioorg Med Chem Lett 21: 4267-70 (2011)


Article DOI: 10.1016/j.bmcl.2011.05.065
BindingDB Entry DOI: 10.7270/Q2WW7J1C
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%