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PubMed code 12801220

Compile data set for download or QSAR
Found 16 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


(Enterobacter cloacae)		BDBM50129566
PNG
((2S,5R,6R)-2'-(tert-Butyl-dimethyl-silanyl-oxy)-3,...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C16H27NO6SSi/c1-14(2,3)25(6,7)23-9-8-16(9)12(20)17-10(11(18)19)15(4,5)24(21,22)13(16)17/h9-10,13H,8H2,1-7H3,(H,18,19)/t9-,10-,13+,16+/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129564
PNG
((2S,5R,6R)-2'-(cyclohexyloxy)-3,3-dimethyl-7-oxo-4...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@]3(C[C@@H]3OC3CCCCC3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23NO6S/c1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h9-11,14H,3-8H2,1-2H3,(H,18,19)/t10-,11-,14+,16+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129563
PNG
((2S,5R,6R)-2'-(tert-Butyl-dimethyl-silanyl-oxy)-3,...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C16H27NO6SSi/c1-14(2,3)25(6,7)23-9-8-16(9)12(20)17-10(11(18)19)15(4,5)24(21,22)13(16)17/h9-10,13H,8H2,1-7H3,(H,18,19)/t9-,10+,13-,16+/m1/s1
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n/an/a 400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129564
PNG
((2S,5R,6R)-2'-(cyclohexyloxy)-3,3-dimethyl-7-oxo-4...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@]3(C[C@@H]3OC3CCCCC3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23NO6S/c1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h9-11,14H,3-8H2,1-2H3,(H,18,19)/t10-,11-,14+,16+/m0/s1
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n/an/a 510n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129566
PNG
((2S,5R,6R)-2'-(tert-Butyl-dimethyl-silanyl-oxy)-3,...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C16H27NO6SSi/c1-14(2,3)25(6,7)23-9-8-16(9)12(20)17-10(11(18)19)15(4,5)24(21,22)13(16)17/h9-10,13H,8H2,1-7H3,(H,18,19)/t9-,10-,13+,16+/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		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 1.40E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129568
PNG
((2S,5R,6S)-2'-(cyclohexyloxy)-3,3-dimethyl-7-oxo-4...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@]3(C[C@@H]3OC3CCCCC3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23NO6S/c1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h9-11,14H,3-8H2,1-2H3,(H,18,19)/t10-,11-,14+,16-/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129568
PNG
((2S,5R,6S)-2'-(cyclohexyloxy)-3,3-dimethyl-7-oxo-4...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@]3(C[C@@H]3OC3CCCCC3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23NO6S/c1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h9-11,14H,3-8H2,1-2H3,(H,18,19)/t10-,11-,14+,16-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129565
PNG
(2'-(cyclohexyloxy)-3,3-dimethyl-7-oxo-4-thia-1-aza...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@]3(C[C@H]3OC3CCCCC3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23NO6S/c1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h9-11,14H,3-8H2,1-2H3,(H,18,19)/t10-,11+,14-,16+/m1/s1
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n/an/a>3.20E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129567
PNG
((2R,5R,6R)-2'-(tert-Butyl-dimethyl-silanyl-oxy)-3,...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C[C@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C16H27NO6SSi/c1-14(2,3)25(6,7)23-9-8-16(9)12(20)17-10(11(18)19)15(4,5)24(21,22)13(16)17/h9-10,13H,8H2,1-7H3,(H,18,19)/t9-,10-,13+,16-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129563
PNG
((2S,5R,6R)-2'-(tert-Butyl-dimethyl-silanyl-oxy)-3,...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C16H27NO6SSi/c1-14(2,3)25(6,7)23-9-8-16(9)12(20)17-10(11(18)19)15(4,5)24(21,22)13(16)17/h9-10,13H,8H2,1-7H3,(H,18,19)/t9-,10+,13-,16+/m1/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129565
PNG
(2'-(cyclohexyloxy)-3,3-dimethyl-7-oxo-4-thia-1-aza...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@]3(C[C@H]3OC3CCCCC3)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C16H23NO6S/c1-15(2)11(12(18)19)17-13(20)16(14(17)24(15,21)22)8-10(16)23-9-6-4-3-5-7-9/h9-11,14H,3-8H2,1-2H3,(H,18,19)/t10-,11+,14-,16+/m1/s1
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n/an/a>1.30E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50129567
PNG
((2R,5R,6R)-2'-(tert-Butyl-dimethyl-silanyl-oxy)-3,...)
Show SMILES CC(C)(C)[Si](C)(C)O[C@H]1C[C@]11[C@@H]2N([C@@H](C(O)=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C16H27NO6SSi/c1-14(2,3)25(6,7)23-9-8-16(9)12(20)17-10(11(18)19)15(4,5)24(21,22)13(16)17/h9-10,13H,8H2,1-7H3,(H,18,19)/t9-,10-,13+,16-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase TEM-1 of class A enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)		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 6.60E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Beta-lactamase AmpC of class C enzyme

J Med Chem 46: 2569-71 (2003)


Article DOI: 10.1021/jm034056q
BindingDB Entry DOI: 10.7270/Q2W66K59
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%