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PubMed code 3039137

Compile data set for download or QSAR
Found 20 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 TEM


(Escherichia coli)		BDBM50021963
PNG
(CHEMBL33711 | Sodium; 3-(4-methoxycarbonyl-[1,2,3]...)
Show SMILES COC(=O)c1cn(C[C@@]2(C)[C@@H](C3C(CC3=O)S2(=O)=O)C([O-])=O)nn1
Show InChI InChI=1S/C13H15N3O7S/c1-13(5-16-4-6(14-15-16)12(20)23-2)10(11(18)19)9-7(17)3-8(9)24(13,21)22/h4,8-10H,3,5H2,1-2H3,(H,18,19)/p-1/t8?,9?,10-,13-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021958
PNG
(CHEMBL33950 | Sodium; 3-(4-ethoxycarbonyl-[1,2,3]t...)
Show SMILES CCOC(=O)c1cn(C[C@@]2(C)[C@@H](C3C(CC3=O)S2(=O)=O)C([O-])=O)nn1
Show InChI InChI=1S/C14H17N3O7S/c1-3-24-13(21)7-5-17(16-15-7)6-14(2)11(12(19)20)10-8(18)4-9(10)25(14,22)23/h5,9-11H,3-4,6H2,1-2H3,(H,19,20)/p-1/t9?,10?,11-,14-/m0/s1
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n/an/a 54n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Penicillinase from Staphylococcus aureus TH-14 using piperacillin (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM50021956
PNG
(CHEMBL285387 | Sodium; 3-methyl-2,2,6-trioxo-3-[1,...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H13N3O5S/c1-11(5-14-3-2-12-13-14)9(10(16)17)8-6(15)4-7(8)20(11,18)19/h2-3,7-9H,4-5H2,1H3,(H,16,17)/p-1/t7?,8?,9-,11-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Penicillinase from Staphylococcus aureus TH-14 using piperacillin (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021957
PNG
(CHEMBL284273 | Sodium; 3-(4,5-bis-methoxycarbonyl-...)
Show SMILES COC(=O)c1nnn(C[C@@]2(C)[C@@H](C3C(CC3=O)S2(=O)=O)C([O-])=O)c1C(=O)OC
Show InChI InChI=1S/C15H17N3O9S/c1-15(9(12(20)21)8-6(19)4-7(8)28(15,24)25)5-18-11(14(23)27-3)10(16-17-18)13(22)26-2/h7-9H,4-5H2,1-3H3,(H,20,21)/p-1/t7?,8?,9-,15-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021960
PNG
(CHEMBL286323 | Sodium; 3-(5-methoxycarbonyl-[1,2,3...)
Show SMILES COC(=O)c1cnnn1C[C@@]1(C)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C13H15N3O7S/c1-13(5-16-6(4-14-15-16)12(20)23-2)10(11(18)19)9-7(17)3-8(9)24(13,21)22/h4,8-10H,3,5H2,1-2H3,(H,18,19)/p-1/t8?,9?,10-,13-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021965
PNG
(CHEMBL35418 | Sodium; 3-(5-ethoxycarbonyl-[1,2,3]t...)
Show SMILES CCOC(=O)c1cnnn1C[C@@]1(C)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C14H17N3O7S/c1-3-24-13(21)7-5-15-16-17(7)6-14(2)11(12(19)20)10-8(18)4-9(10)25(14,22)23/h5,9-11H,3-4,6H2,1-2H3,(H,19,20)/p-1/t9?,10?,11-,14-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021964
PNG
(CHEMBL284828 | Sodium; 3-methyl-2,2,6-trioxo-3-(4-...)
Show SMILES C[C@]1(Cn2cc(nn2)[Si](C)(C)C)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C14H21N3O5SSi/c1-14(7-17-6-10(15-16-17)24(2,3)4)12(13(19)20)11-8(18)5-9(11)23(14,21)22/h6,9,11-12H,5,7H2,1-4H3,(H,19,20)/p-1/t9?,11?,12-,14-/m0/s1
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n/an/a 510n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021961
PNG
(CHEMBL286829 | dipotassium 1-{[(3R,4S)-4-carboxyla...)
Show SMILES C[C@]1(Cn2cc(nn2)C([O-])=O)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H13N3O7S/c1-12(4-15-3-5(10(17)18)13-14-15)9(11(19)20)8-6(16)2-7(8)23(12,21)22/h3,7-9H,2,4H2,1H3,(H,17,18)(H,19,20)/p-2/t7?,8?,9-,12-/m0/s1
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021956
PNG
(CHEMBL285387 | Sodium; 3-methyl-2,2,6-trioxo-3-[1,...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H13N3O5S/c1-11(5-14-3-2-12-13-14)9(10(16)17)8-6(15)4-7(8)20(11,18)19/h2-3,7-9H,4-5H2,1H3,(H,16,17)/p-1/t7?,8?,9-,11-/m0/s1
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n/an/a 690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021956
PNG
(CHEMBL285387 | Sodium; 3-methyl-2,2,6-trioxo-3-[1,...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H13N3O5S/c1-11(5-14-3-2-12-13-14)9(10(16)17)8-6(15)4-7(8)20(11,18)19/h2-3,7-9H,4-5H2,1H3,(H,16,17)/p-1/t7?,8?,9-,11-/m0/s1
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n/an/a 690n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021955
PNG
(3-(4-Amino-[1,2,3]triazol-1-ylmethyl)-3-methyl-2,2...)
Show SMILES C[C@]1(Cn2cc(N)nn2)[C@@H](C2C(CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C11H14N4O5S/c1-11(4-15-3-7(12)13-14-15)9(10(17)18)8-5(16)2-6(8)21(11,19)20/h3,6,8-9H,2,4,12H2,1H3,(H,17,18)/t6?,8?,9-,11-/m0/s1
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n/an/a 700n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021962
PNG
(CHEMBL288566 | dipotassium 1-{[(3R,4S)-4-carboxyla...)
Show SMILES C[C@]1(Cn2nncc2C([O-])=O)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C12H13N3O7S/c1-12(4-15-5(10(17)18)3-13-14-15)9(11(19)20)8-6(16)2-7(8)23(12,21)22/h3,7-9H,2,4H2,1H3,(H,17,18)(H,19,20)/p-2/t7?,8?,9-,12-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase from Bacillus sp. using penicillin G as substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase OXA-1


(Escherichia coli (Enterobacteria))		BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from E. coli OXA1 using ampicillin (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50021956
PNG
(CHEMBL285387 | Sodium; 3-methyl-2,2,6-trioxo-3-[1,...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](C2C(CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H13N3O5S/c1-11(5-14-3-2-12-13-14)9(10(16)17)8-6(15)4-7(8)20(11,18)19/h2-3,7-9H,4-5H2,1H3,(H,16,17)/p-1/t7?,8?,9-,11-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from E. coli OXA1 using ampicillin (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)		BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 6.50E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Penicillinase from Staphylococcus aureus TH-14 using piperacillin (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type TEM2 (penicillinase) from E. coli TEM2 using penicillin G (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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n/an/a 2.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type TEM2 (penicillinase) from E. coli TEM2 using penicillin G (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase OXA-1


(Escherichia coli (Enterobacteria))		BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type OXA1 (penicillinase) from E. coli OXA1 using ampicillin (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 3.20E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Beta-lactamase type TEM2 (penicillinase) from E. coli TEM2 using penicillin G (40 uM) as a substrate

J Med Chem 30: 1469-74 (1987)


BindingDB Entry DOI: 10.7270/Q28G8JQ0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%