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PubMed code 15916423

Compile data set for download or QSAR
Found 28 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


(Escherichia coli)
BDBM50167944
PNG
(3-(2-Piperidin-1-yl-phenylsulfamoyl)-thiophene-2-c...)
Show SMILES OC(=O)c1sccc1S(=O)(=O)Nc1ccccc1N1CCCCC1
Show InChI InChI=1S/C16H18N2O4S2/c19-16(20)15-14(8-11-23-15)24(21,22)17-12-6-2-3-7-13(12)18-9-4-1-5-10-18/h2-3,6-8,11,17H,1,4-5,9-10H2,(H,19,20)
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1.40E+4n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50167950
PNG
(3-(4-Chloro-phenylsulfamoyl)-thiophene-2-carboxyli...)
Show SMILES OC(=O)c1sccc1S(=O)(=O)Nc1ccc(Cl)cc1
Show InChI InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
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PubMed
2.60E+4n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase


(Escherichia coli)
BDBM50167955
PNG
(2-Methyl-4-(toluene-4-sulfonylamino)-thiophene-3-c...)
Show SMILES Cc1scc(NS(=O)(=O)c2ccc(C)cc2)c1C(O)=O
Show InChI InChI=1S/C13H13NO4S2/c1-8-3-5-10(6-4-8)20(17,18)14-11-7-19-9(2)12(11)13(15)16/h3-7,14H,1-2H3,(H,15,16)
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6.00E+4n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50167947
PNG
(2,5-Dimethyl-4-(thiophen-2-ylsulfamoyl)-furan-3-ca...)
Show SMILES Cc1oc(C)c(c1C(O)=O)S(=O)(=O)Nc1cccs1
Show InChI InChI=1S/C11H11NO5S2/c1-6-9(11(13)14)10(7(2)17-6)19(15,16)12-8-4-3-5-18-8/h3-5,12H,1-2H3,(H,13,14)
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6.40E+4n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50167938
PNG
(3-(4-Sulfamoyl-phenylsulfamoyl)-thiophene-2-carbox...)
Show SMILES NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(O)=O)cc1
Show InChI InChI=1S/C11H10N2O6S3/c12-21(16,17)8-3-1-7(2-4-8)13-22(18,19)9-5-6-20-10(9)11(14)15/h1-6,13H,(H,14,15)(H2,12,16,17)
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9.30E+4n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50167942
PNG
(3-(Benzothiazol-2-ylsulfanyl)-propane-1-sulfonic a...)
Show SMILES [O-]S(=O)(=O)CCCSc1nc2ccccc2s1
Show InChI InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)/p-1
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3.18E+5n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50167956
PNG
(3-(Benzothiazol-2-ylsulfanyl)-propionic acid | CHE...)
Show SMILES OC(=O)CCSc1nc2ccccc2s1
Show InChI InChI=1S/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)
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6.46E+5n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Apparent inhibitory constant against beta-lactamase AmpC from Escherichia coli


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167941
PNG
(1H-indene | CHEMBL192812)
Show SMILES C1C=Cc2ccccc12 |c:1|
Show InChI InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
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n/an/an/a 1.93E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167954
PNG
(CHEMBL195882 | isobutylbenzene)
Show SMILES CC(C)Cc1ccccc1
Show InChI InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
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n/an/an/a 1.90E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50008558
PNG
(CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...)
Show SMILES Cc1ccccc1
Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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n/an/an/a 1.02E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50094702
PNG
(1H-indole | CHEMBL15844 | Indol | Indole, 7 | indo...)
Show SMILES c1cc2ccccc2[nH]1
Show InChI InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H
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n/an/an/a 2.90E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50008567
PNG
(1,4-Dimethylbenzol | 1,4-xylene | 4-methyltoluene ...)
Show SMILES Cc1ccc(C)cc1
Show InChI InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
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n/an/an/a 4.22E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endolysin [L99A,M102Q]


(Enterobacteria phage T4)
BDBM50167953
PNG
(3-Methyl-1H-pyrrole | 5-METHYLPYRROLE | CHEMBL4266...)
Show SMILES Cc1cc[nH]c1
Show InChI InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3
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n/an/an/a 1.59E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endolysin [L99A,M102Q]


(Enterobacteria phage T4)
BDBM50008558
PNG
(CHEMBL9113 | Toluen | Toluol | phenylmethane | tol...)
Show SMILES Cc1ccccc1
Show InChI InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
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n/an/an/a 1.56E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A/M102Q


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167948
PNG
(1-benzothiophene | 1-thiaindene | CHEMBL87112 | be...)
Show SMILES c1cc2ccccc2s1
Show InChI InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
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n/an/an/a 7.40E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167939
PNG
(3,4-DNH | 5-Hydroxy Tryptamine | BM 613 | Benzen |...)
Show SMILES c1ccccc1
Show InChI InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
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n/an/an/a 1.75E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167946
PNG
(1-Ethyl-3-methyl-benzene | CHEMBL31274)
Show SMILES CCc1cccc(C)c1
Show InChI InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
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n/an/an/a 1.98E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167943
PNG
(1-Ethyl-4-methyl-benzene | CHEMBL195384)
Show SMILES CCc1ccc(C)cc1
Show InChI InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
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n/an/an/a 1.20E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50008560
PNG
(1,2-Dimethylbenzol | 1,2-dimethylbenzene | 1,2-xyl...)
Show SMILES Cc1ccccc1C
Show InChI InChI=1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
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n/an/an/a 4.70E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167957
PNG
(CHEMBL195441 | butylbenzene)
Show SMILES CCCCc1ccccc1
Show InChI InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
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n/an/an/a 1.40E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A,M102Q]


(Enterobacteria phage T4)
BDBM26187
PNG
(α-CA inhibitor, 11 | CHEMBL14060 | US9688816,...)
Show SMILES Oc1ccccc1
Show InChI InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H
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n/an/an/a 9.09E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endolysin [L99A,M102Q]


(Enterobacteria phage T4)
BDBM50167952
PNG
(3-chlorophenol | CHEMBL41172)
Show SMILES Oc1cccc(Cl)c1
Show InChI InChI=1S/C6H5ClO/c7-5-2-1-3-6(8)4-5/h1-4,8H
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n/an/an/a 5.60E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167945
PNG
((3S)-3-amino-4-oxo-7-phenylheptanoic acid | CHEMBL...)
Show SMILES CCCc1ccccc1
Show InChI InChI=1S/C9H12/c1-2-6-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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n/an/an/a 1.80E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167940
PNG
(BENZOFURAN | CHEMBL363614)
Show SMILES c1cc2ccccc2o1
Show InChI InChI=1S/C8H6O/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
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n/an/an/a 1.12E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167951
PNG
(Aethylbenzol | CHEMBL371561 | alpha-methyltoluene ...)
Show SMILES CCc1ccccc1
Show InChI InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3
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n/an/an/a 6.80E+4n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A,M102Q]


(Enterobacteria phage T4)
BDBM50167958
PNG
(1-amino-2-fluorobenzene | 2-fluoroaniline | 2-fluo...)
Show SMILES Nc1ccccc1F
Show InChI InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
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n/an/an/a 1.00E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50008556
PNG
(1,3-Dimethylbenzol | 1,3-xylene | 3-xylene | CHEMB...)
Show SMILES Cc1cccc(C)c1
Show InChI InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3
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n/an/an/a 3.64E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
Endolysin [L99A]


(Enterobacteria phage T4)
BDBM50167949
PNG
(1,2-methylethylbenzene | 1-Ethyl-2-methylbenzene |...)
Show SMILES CCc1ccccc1C
Show InChI InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
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n/an/an/a 5.05E+5n/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Dissociation constant against T4 lysozyme mutant L99A


J Med Chem 48: 3714-28 (2005)


Article DOI: 10.1021/jm0491187
BindingDB Entry DOI: 10.7270/Q2VT1SW6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%