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Compile Data Set for Download or QSAR

Found 2166 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase'   
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
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM178163
PNG
(US9120808, Example 41 | US9120808, Example 42)
Show SMILES ICC1CC(C(=O)O1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/s2
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US Patent
n/an/a 0.200n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50191378
PNG
(CHEMBL212163 | sodium (R,E)-6-((6,8-dihydro-5H-imi...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C/c1cn2CCOCc2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3+/t12-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50149468
PNG
(CHEMBL263746 | Sodium; (R)-6-[1-(5,6-dihydro-8H-im...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cnc2COCCn12
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3-/t12-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (SHV-1)


(Escherichia coli)
BDBM178163
PNG
(US9120808, Example 41 | US9120808, Example 42)
Show SMILES ICC1CC(C(=O)O1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/s2
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US Patent
n/an/a 0.400n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM178167
PNG
(US9120808, Example 46 | US9120808, Example 47)
Show SMILES CC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/s2
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n/an/a 0.400n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (SHV-1)


(Escherichia coli)
BDBM178167
PNG
(US9120808, Example 46 | US9120808, Example 47)
Show SMILES CC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/s2
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n/an/a 0.5n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (SHV-1)


(Escherichia coli)
BDBM178215
PNG
(US9120808, Example 58)
Show SMILES OC(=O)C(CC=CCN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H32N2O8/c37-28-20-29-36(28)30(33(40)42-22-25-14-6-2-7-15-25)31(44-29)27(32(38)39)18-10-11-19-35(21-24-12-4-1-5-13-24)34(41)43-23-26-16-8-3-9-17-26/h1-17,29-30H,18-23H2,(H,38,39)/b11-10+,31-27-/t29-,30?/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98802
PNG
(US8487093, 192)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2cc(ccn2)C2CCNCC2)C1=O
Show InChI InChI=1S/C17H23N5O6S/c23-16(20-15-9-12(5-8-19-15)11-3-6-18-7-4-11)14-2-1-13-10-21(14)17(24)22(13)28-29(25,26)27/h5,8-9,11,13-14,18H,1-4,6-7,10H2,(H,19,20,23)(H,25,26,27)/t13-,14+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (SHV-1)


(Escherichia coli)
BDBM178163
PNG
(US9120808, Example 41 | US9120808, Example 42)
Show SMILES ICC1CC(C(=O)O1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/s2
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n/an/a 0.800n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98812
PNG
(US8487093, 204)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccncn2)C1=O
Show InChI InChI=1S/C11H13N5O6S/c17-10(14-9-3-4-12-6-13-9)8-2-1-7-5-15(8)11(18)16(7)22-23(19,20)21/h3-4,6-8H,1-2,5H2,(H,19,20,21)(H,12,13,14,17)/t7-,8+/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067047
PNG
(CHEMBL341484 | Sodium; (1S,5R)-2-[2-(2,6-dimethyl-...)
Show SMILES Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)nc1=O
Show InChI InChI=1S/C12H15N5O6S2/c1-6-10(19)13-12(15(2)14-6)24-5-8(18)16-4-3-7-9(16)11(20)17(7)25(21,22)23/h7,9H,3-5H2,1-2H3,(H,21,22,23)/p-1/t7-,9+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50191379
PNG
((5R)(6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]-th...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCCn2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50191377
PNG
((5R),(6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CNCCn2n1
Show InChI InChI=1S/C13H12N4O3S/c18-11-9(12-17(11)10(6-21-12)13(19)20)4-7-3-8-5-14-1-2-16(8)15-7/h3-4,6,12,14H,1-2,5H2,(H,19,20)/p-1/b9-4-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50191390
PNG
((5R),(6Z)-6-(5,5-dioxo-4,5,6,7-tetrahydro-5'6-pyra...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CS(=O)(=O)CCn2n1
Show InChI InChI=1S/C13H11N3O5S2/c17-11-9(12-16(11)10(5-22-12)13(18)19)4-7-3-8-6-23(20,21)2-1-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50191389
PNG
(6-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylene...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CN(CCc2s1)c1cc2COCCc2s1
Show InChI InChI=1S/C21H18N2O4S3/c24-19-14(20-23(19)15(10-28-20)21(25)26)7-13-5-11-8-22(3-1-16(11)29-13)18-6-12-9-27-4-2-17(12)30-18/h5-7,10,20H,1-4,8-9H2,(H,25,26)/p-1/b14-7-/t20-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157689
PNG
((5R,6Z)-6-(imidazo[2,1-b][1,3]benzothiazol-2-ylmet...)
Show SMILES [Na]OC(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c(n1)sc1ccccc21
Show InChI InChI=1S/C16H9N3O3S2.Na/c20-13-9(14-19(13)11(7-23-14)15(21)22)5-8-6-18-10-3-1-2-4-12(10)24-16(18)17-8;/h1-7,14H,(H,21,22);/q;+1/p-1/b9-5-;/t14-;/m1./s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157688
PNG
((5R,6Z)-6-[(7-methylimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Cc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C17H11N3O3S2.Na/c1-8-2-3-11-13(4-8)25-17-18-9(6-19(11)17)5-10-14(21)20-12(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067064
PNG
(CHEMBL129090 | Sodium; (1S,5R)-7-oxo-2-((S)-2-oxo-...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]1CCNC1=O
Show InChI InChI=1S/C10H14N4O6S/c15-8-5(1-3-11-8)12-10(17)13-4-2-6-7(13)9(16)14(6)21(18,19)20/h5-7H,1-4H2,(H,11,15)(H,12,17)(H,18,19,20)/p-1/t5-,6+,7-/m0/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067063
PNG
(CHEMBL339600 | Sodium; (1S,5R)-2-(4-carbamoyl-phen...)
Show SMILES NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C13H14N4O6S/c14-11(18)7-1-3-8(4-2-7)15-13(20)16-6-5-9-10(16)12(19)17(9)24(21,22)23/h1-4,9-10H,5-6H2,(H2,14,18)(H,15,20)(H,21,22,23)/p-1/t9-,10+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067048
PNG
(CHEMBL129651 | Sodium; (1S,5R)-2-[2-(4-methyl-4H-[...)
Show SMILES Cn1cnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C10H13N5O5S2/c1-13-5-11-12-10(13)21-4-7(16)14-3-2-6-8(14)9(17)15(6)22(18,19)20/h5-6,8H,2-4H2,1H3,(H,18,19,20)/p-1/t6-,8+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067057
PNG
(CHEMBL340937 | Sodium; (1S,5R)-2-((E)-3-1H-imidazo...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)C=Cc1cnc[nH]1
Show InChI InChI=1S/C11H12N4O5S/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20)/p-1/t8-,10+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067061
PNG
(CHEMBL341496 | Sodium; (1S,5R)-2-[2-(1-methyl-1H-t...)
Show SMILES Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C9H12N6O5S2/c1-13-9(10-11-12-13)21-4-6(16)14-3-2-5-7(14)8(17)15(5)22(18,19)20/h5,7H,2-4H2,1H3,(H,18,19,20)/p-1/t5-,7+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067051
PNG
(CHEMBL130187 | Sodium; (1S,5R)-7-oxo-2-(4-ureido-p...)
Show SMILES NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C13H15N5O6S/c14-12(20)15-7-1-3-8(4-2-7)16-13(21)17-6-5-9-10(17)11(19)18(9)25(22,23)24/h1-4,9-10H,5-6H2,(H,16,21)(H3,14,15,20)(H,22,23,24)/p-1/t9-,10+/m1/s1
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n/an/a 1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067052
PNG
(CHEMBL129226 | Sodium; (1S,5R)-2-[2-(1-methyl-1H-i...)
Show SMILES Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C11H14N4O5S2/c1-13-5-3-12-11(13)21-6-8(16)14-4-2-7-9(14)10(17)15(7)22(18,19)20/h3,5,7,9H,2,4,6H2,1H3,(H,18,19,20)/p-1/t7-,9+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067046
PNG
(CHEMBL340423 | Sodium; (1S,5R)-2-benzyloxycarbonyl...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C13H14N2O6S/c16-12-11-10(15(12)22(18,19)20)6-7-14(11)13(17)21-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19,20)/p-1/t10-,11+/m1/s1
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n/an/a>1n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191379
PNG
((5R)(6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]-th...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCCn2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM50079694
PNG
(CHEMBL294608 | Sodium; (2S,3R)-3-methyl-4,4,7-trio...)
Show SMILES C[C@]1(COC(=O)Cc2ccccc2)[C@@H](N2C(\C(=C/c3ccccn3)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C22H20N2O7S/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15/h2-10,12,18,20H,11,13H2,1H3,(H,27,28)/p-1/b16-12-/t18-,20?,22-/m0/s1
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Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus


Bioorg Med Chem Lett 9: 1997-2002 (1999)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50149466
PNG
(CHEMBL124416 | Sodium; (R)-6-[1-(5,6-dihydro-4H-py...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CCCn2n1
Show InChI InChI=1S/C13H11N3O3S/c17-11-9(12-16(11)10(6-20-12)13(18)19)5-7-4-8-2-1-3-15(8)14-7/h4-6,12H,1-3H2,(H,18,19)/p-1/b9-5-/t12-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98861
PNG
(US8487093, 7)
Show SMILES COc1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1
Show InChI InChI=1S/C13H16N4O7S/c1-23-11-6-8(4-5-14-11)15-12(18)10-3-2-9-7-16(10)13(19)17(9)24-25(20,21)22/h4-6,9-10H,2-3,7H2,1H3,(H,14,15,18)(H,20,21,22)/t9?,10-/m0/s1
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US Patent
n/an/a 1.10n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98792
PNG
(US8487093, 180)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccccn2)C1=O
Show InChI InChI=1S/C12H14N4O6S/c17-11(14-10-3-1-2-6-13-10)9-5-4-8-7-15(9)12(18)16(8)22-23(19,20)21/h1-3,6,8-9H,4-5,7H2,(H,13,14,17)(H,19,20,21)/t8-,9+/m1/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM178215
PNG
(US9120808, Example 58)
Show SMILES OC(=O)C(CC=CCN(Cc1ccccc1)C(=O)OCc1ccccc1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1S/C34H32N2O8/c37-28-20-29-36(28)30(33(40)42-22-25-14-6-2-7-15-25)31(44-29)27(32(38)39)18-10-11-19-35(21-24-12-4-1-5-13-24)34(41)43-23-26-16-8-3-9-17-26/h1-17,29-30H,18-23H2,(H,38,39)/b11-10+,31-27-/t29-,30?/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98862
PNG
(US8487093, 8)
Show SMILES CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)12-7-9(5-6-15-12)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10?,11-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98862
PNG
(US8487093, 8)
Show SMILES CN(C)c1cc(NC(=O)[C@@H]2CCC3CN2C(=O)N3OS(O)(=O)=O)ccn1
Show InChI InChI=1S/C14H19N5O6S/c1-17(2)12-7-9(5-6-15-12)16-13(20)11-4-3-10-8-18(11)14(21)19(10)25-26(22,23)24/h5-7,10-11H,3-4,8H2,1-2H3,(H,15,16,20)(H,22,23,24)/t10?,11-/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM178163
PNG
(US9120808, Example 41 | US9120808, Example 42)
Show SMILES ICC1CC(C(=O)O1)=C1O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H16INO6/c19-8-11-6-12(17(22)25-11)16-15(20-13(21)7-14(20)26-16)18(23)24-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/s2
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US Patent
n/an/a 1.70n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM178167
PNG
(US9120808, Example 46 | US9120808, Example 47)
Show SMILES CC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OCc1ccccc1
Show InChI InChI=1/C18H17NO6/c1-10-7-12(17(21)24-10)16-15(19-13(20)8-14(19)25-16)18(22)23-9-11-5-3-2-4-6-11/h2-6,10,14-15H,7-9H2,1H3/b16-12+/t10?,14-,15?/s2
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n/an/a 1.70n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98819
PNG
(US8487093, 212)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2nccs2)C1=O
Show InChI InChI=1S/C10H12N4O6S2/c15-8(12-9-11-3-4-21-9)7-2-1-6-5-13(7)10(16)14(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,11,12,15)(H,17,18,19)/t6-,7+/m1/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM178170
PNG
(US9120808, Example 49)
Show SMILES CC1C\C(C(=O)O1)=C1/O[C@@H]2CC(=O)N2C1C(O)=O
Show InChI InChI=1/C11H11NO6/c1-4-2-5(11(16)17-4)9-8(10(14)15)12-6(13)3-7(12)18-9/h4,7-8H,2-3H2,1H3,(H,14,15)/b9-5+/t4?,7-,8?/s2
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n/an/a 1.80n/an/an/an/an/an/a



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...


US Patent US9120808 (2015)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50191381
PNG
((5R,6Z)-6-{[5-(4-methoxybenzyl)-4,5,6,7-tetrahydro...)
Show SMILES COc1ccc(CN2CCc3sc(\C=C4/[C@H]5SC=C(N5C4=O)C([O-])=O)cc3C2)cc1
Show InChI InChI=1S/C22H20N2O4S2/c1-28-15-4-2-13(3-5-15)10-23-7-6-19-14(11-23)8-16(30-19)9-17-20(25)24-18(22(26)27)12-29-21(17)24/h2-5,8-9,12,21H,6-7,10-11H2,1H3,(H,26,27)/p-1/b17-9-/t21-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TEM1


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191390
PNG
((5R),(6Z)-6-(5,5-dioxo-4,5,6,7-tetrahydro-5'6-pyra...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CS(=O)(=O)CCn2n1
Show InChI InChI=1S/C13H11N3O5S2/c17-11-9(12-16(11)10(5-22-12)13(18)19)4-7-3-8-6-23(20,21)2-1-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98799
PNG
(US8487093, 188)
Show SMILES NCc1ccnc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)c1
Show InChI InChI=1S/C13H17N5O6S/c14-6-8-3-4-15-11(5-8)16-12(19)10-2-1-9-7-17(10)13(20)18(9)24-25(21,22)23/h3-5,9-10H,1-2,6-7,14H2,(H,15,16,19)(H,21,22,23)/t9-,10+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (AmpC)


(Pseudomonas aeruginosa)
BDBM98806
PNG
(US8487093, 196)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCNCC2)C1=O
Show InChI InChI=1S/C16H22N6O6S/c23-15(19-14-4-2-11(9-18-14)20-7-5-17-6-8-20)13-3-1-12-10-21(13)16(24)22(12)28-29(25,26)27/h2,4,9,12-13,17H,1,3,5-8,10H2,(H,18,19,23)(H,25,26,27)/t12-,13+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase (KPC-2)


(Klebsiella pneumoniae)
BDBM98847
PNG
(US8487093, 266)
Show SMILES NCc1ccc(OC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1
Show InChI InChI=1S/C14H17N3O7S/c15-7-9-1-4-11(5-2-9)23-13(18)12-6-3-10-8-16(12)14(19)17(10)24-25(20,21)22/h1-2,4-5,10,12H,3,6-8,15H2,(H,20,21,22)/t10-,12+/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzyme activities were measured in the presence of the test inhibitor in spectrophotometric assay.


US Patent US8487093 (2013)

More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
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
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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Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CTX-M-15


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50149466
PNG
(CHEMBL124416 | Sodium; (R)-6-[1-(5,6-dihydro-4H-py...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CCCn2n1
Show InChI InChI=1S/C13H11N3O3S/c17-11-9(12-16(11)10(6-20-12)13(18)19)5-7-4-8-2-1-3-15(8)14-7/h4-6,12H,1-3H2,(H,18,19)/p-1/b9-5-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157691
PNG
((5R,6Z)-6-[(7-methoxyimidazo[2,1-b][1,3]-benzothia...)
Show SMILES COc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C17H11N3O4S2.Na/c1-24-9-2-3-11-13(5-9)26-17-18-8(6-19(11)17)4-10-14(21)20-12(16(22)23)7-25-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-4-;/t15-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157687
PNG
((5R,6Z)-6-[(5-methylimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Cc1cccc2sc3nc(\C=C4/[C@H]5SC=C(N5C4=O)C(=O)O[Na])cn3c12
Show InChI InChI=1S/C17H11N3O3S2.Na/c1-8-3-2-4-12-13(8)19-6-9(18-17(19)25-12)5-10-14(21)20-11(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


Citation and Details
More data for this
Ligand-Target Pair
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