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Found 224 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase' AND taxid = 573   
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
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
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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220n/a 30n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM152696
PNG
(PSR-3-283A)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/p-1/t4-,5+,7-/s2
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560n/a 320n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...


Citation and Details
More data for this
Ligand-Target Pair
SHV-1 beta-lactamase


(Klebsiella pneumoniae (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
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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1.50E+3n/a 3.40E+3n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SHV-1 beta-lactamase


(Klebsiella pneumoniae (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
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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2.00E+3n/a 100n/an/an/an/an/an/a



Case Western Reserve University



Assay Description
Steady state kinetics were performed on an Agilent 8453 diode array spectrophotometer in 10 mM phosphate-buffered saline (pH 7.4). IC50, defined as t...


Citation and Details
More data for this
Ligand-Target Pair
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50370963
PNG
(CEFTAZIDIME BATSI)
Show SMILES CC(C)(O\N=C(/C(=O)NCB(O)O)c1csc(N)n1)C(O)=O
Show InChI InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/b15-6-
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2.20E+3n/an/an/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity at Beta-lactamase SHV1 expressed in Escherichia coli DH10B cells


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM153698
PNG
(L-CS319)
Show SMILES OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
Show InChI InChI=1/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/s2
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3.70E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM153700
PNG
(L-VC26)
Show SMILES CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O
Show InChI InChI=1/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/s2
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3.80E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM153699
PNG
(D-CS319)
Show SMILES OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
Show InChI InChI=1/C7H11NO2S3/c9-7(10)4-2-12-6-3-13-5(1-11)8(4)6/h4-6,11H,1-3H2,(H,9,10)/t4-,5+,6-/s2
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5.40E+3n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50202234
PNG
((Z)-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)aceta...)
Show SMILES CO\N=C(/C(=O)NCB(O)O)c1csc(N)n1
Show InChI InChI=1S/C7H11BN4O4S/c1-16-12-5(4-2-17-7(9)11-4)6(13)10-3-8(14)15/h2,14-15H,3H2,1H3,(H2,9,11)(H,10,13)/b12-5-
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8.90E+3n/an/an/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity at Beta-lactamase SHV1 expressed in Escherichia coli DH10B cells


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM153701
PNG
(D-VC26)
Show SMILES CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O
Show InChI InChI=1/C9H15NO2S3/c1-9(2)7(8(11)12)10-5(3-13)14-4-6(10)15-9/h5-7,13H,3-4H2,1-2H3,(H,11,12)/t5-,6+,7-/s2
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1.40E+4n/an/an/an/an/an/an/an/a



Louis Stokes Cleveland Veterans Affairs Medical Center



Assay Description
The Ki for each inhibitor was determined by direct competition assays under steady-state conditions. The initial velocity was measured in the presenc...


Citation and Details
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-2 (VIM-2)


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50336508
PNG
(CHEMBL1673299 | sodium 2,3-diethylmaleate)
Show SMILES CC\C(C([O-])=O)=C(/CC)C([O-])=O
Show InChI InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/p-2/b6-5-
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1.20E+5n/an/an/an/an/an/an/an/a



Toho University School of Medicine

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta-lactamase VIM-2 assessed as hydrolysis of nitrocefin by UV spectrophotometric analysis


Citation and Details
More data for this
Ligand-Target Pair
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
BDBM50202233
PNG
(Acylglycineboronic acid, 5 | CHEMBL227673 | acetam...)
Show SMILES CC(=O)NCB(O)O
Show InChI InChI=1S/C3H8BNO3/c1-3(6)5-2-4(7)8/h7-8H,2H2,1H3,(H,5,6)
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3.00E+5n/an/an/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Binding affinity at Beta-lactamase SHV1 expressed in Escherichia coli DH10B cells


Citation and Details
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 (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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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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98834
PNG
(US8487093, 242)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@@H]2CNC[C@@H]2F)C1=O
Show InChI InChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9-/m1/s1
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n/an/a 3n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98831
PNG
(US8487093, 236)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CCNC[C@@H]2F)C1=O
Show InChI InChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8+,9+,10+/m1/s1
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n/an/a 4n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98833
PNG
(US8487093, 240)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CNCC[C@H]2F)C1=O
Show InChI InChI=1S/C12H18FN3O7S/c13-8-3-4-14-5-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10+/m1/s1
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n/an/a 4n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98822
PNG
(US8487093, 218)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CCCNCC2)C1=O
Show InChI InChI=1S/C13H21N3O7S/c17-12(22-10-2-1-6-14-7-5-10)11-4-3-9-8-15(11)13(18)16(9)23-24(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10+,11+/m1/s1
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n/an/a 6n/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


(Enterobacter cloacae)
BDBM50088835
PNG
(CHEMBL433726 | Sodium; (R)-5,5,8-trioxo-3-[(E)-2-(...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1)\C=C\c1cccc[n+]1[O-]
Show InChI InChI=1S/C20H15N3O6S/c24-18-16(11-14-5-1-3-9-21-14)19-23(18)17(20(25)26)13(12-30(19,28)29)7-8-15-6-2-4-10-22(15)27/h1-11,19H,12H2,(H,25,26)/p-1/b8-7+,16-11-/t19-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae


Bioorg Med Chem Lett 10: 853-7 (2000)

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


(Klebsiella pneumoniae)
BDBM98830
PNG
(US8487093, 234)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@@H]2CCNC[C@H]2F)C1=O
Show InChI InChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10-/m1/s1
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n/an/a 8n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98845
PNG
(US8487093, 262)
Show SMILES CC1(COC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)CCNCC1
Show InChI InChI=1S/C14H23N3O7S/c1-14(4-6-15-7-5-14)9-23-12(18)11-3-2-10-8-16(11)13(19)17(10)24-25(20,21)22/h10-11,15H,2-9H2,1H3,(H,20,21,22)/t10-,11+/m1/s1
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n/an/a 8n/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 (KPC-2)


(Klebsiella pneumoniae)
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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n/an/a 8n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98766
PNG
(US8487093, 136)
Show SMILES NC1CCN(CC1)C(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(O)(=O)=O
Show InChI InChI=1S/C12H20N4O6S/c13-8-3-5-14(6-4-8)11(17)10-2-1-9-7-15(10)12(18)16(9)22-23(19,20)21/h8-10H,1-7,13H2,(H,19,20,21)/t9-,10+/m1/s1
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n/an/a 8n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98824
PNG
(US8487093, 222)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OC2CCNCC2)C1=O
Show InChI InChI=1S/C12H19N3O7S/c16-11(21-9-3-5-13-6-4-9)10-2-1-8-7-14(10)12(17)15(8)22-23(18,19)20/h8-10,13H,1-7H2,(H,18,19,20)/t8-,10+/m1/s1
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n/an/a 9n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98829
PNG
(US8487093, 232)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CCNC[C@H]2F)C1=O
Show InChI InChI=1S/C12H18FN3O7S/c13-8-5-14-4-3-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8-,9+,10+/m1/s1
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n/an/a 9n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98787
PNG
(US8487093, 170)
Show SMILES OC(=O)c1ccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)cc1
Show InChI InChI=1S/C14H15N3O8S/c18-12(15-9-3-1-8(2-4-9)13(19)20)11-6-5-10-7-16(11)14(21)17(10)25-26(22,23)24/h1-4,10-11H,5-7H2,(H,15,18)(H,19,20)(H,22,23,24)/t10-,11+/m1/s1
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n/an/a 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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98810
PNG
(US8487093, 200)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCCC2)C1=O
Show InChI InChI=1S/C16H21N5O6S/c22-15(18-14-6-4-11(9-17-14)19-7-1-2-8-19)13-5-3-12-10-20(13)16(23)21(12)27-28(24,25)26/h4,6,9,12-13H,1-3,5,7-8,10H2,(H,17,18,22)(H,24,25,26)/t12-,13+/m1/s1
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n/an/a 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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98837
PNG
(US8487093, 248)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CNC[C@@H]2F)C1=O
Show InChI InChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7+,8+,9+/m1/s1
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n/an/a 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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98855
PNG
(US8487093, 18)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)OCC2CCNCC2)C1=O
Show InChI InChI=1S/C13H21N3O7S/c17-12(22-8-9-3-5-14-6-4-9)11-2-1-10-7-15(11)13(18)16(10)23-24(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t10?,11-/m0/s1
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n/an/a 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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98796
PNG
(US8487093, 184)
Show SMILES Nc1cccc(NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3OS(O)(=O)=O)n1
Show InChI InChI=1S/C12H15N5O6S/c13-9-2-1-3-10(14-9)15-11(18)8-5-4-7-6-16(8)12(19)17(7)23-24(20,21)22/h1-3,7-8H,4-6H2,(H,20,21,22)(H3,13,14,15,18)/t7-,8+/m1/s1
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n/an/a 11n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98838
PNG
(US8487093, 250)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CNOC2)C1=O
Show InChI InChI=1S/C10H15N3O8S/c14-9(20-7-3-11-19-5-7)8-2-1-6-4-12(8)10(15)13(6)21-22(16,17)18/h6-8,11H,1-5H2,(H,16,17,18)/t6-,7+,8+/m1/s1
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n/an/a 11n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98839
PNG
(US8487093, 252)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@@H]2CNOC2)C1=O
Show InChI InChI=1S/C10H15N3O8S/c14-9(20-7-3-11-19-5-7)8-2-1-6-4-12(8)10(15)13(6)21-22(16,17)18/h6-8,11H,1-5H2,(H,16,17,18)/t6-,7-,8+/m1/s1
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n/an/a 11n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98846
PNG
(US8487093, 264)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OCC2CNCCCO2)C1=O
Show InChI InChI=1S/C13H21N3O8S/c17-12(23-8-10-6-14-4-1-5-22-10)11-3-2-9-7-15(11)13(18)16(9)24-25(19,20)21/h9-11,14H,1-8H2,(H,19,20,21)/t9-,10?,11+/m1/s1
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n/an/a 11n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98851
PNG
(US8487093, 270)
Show SMILES CC(=O)Oc1ccc(cc1OC(C)=O)C(=O)NCC(CNC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1)OC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2S(O)(=O)=O
Show InChI InChI=1S/C32H34N4O16S/c1-16(37)48-25-9-5-20(11-27(25)50-18(3)39)29(41)33-13-23(52-31(43)24-8-7-22-15-35(24)32(44)36(22)53(45,46)47)14-34-30(42)21-6-10-26(49-17(2)38)28(12-21)51-19(4)40/h5-6,9-12,22-24H,7-8,13-15H2,1-4H3,(H,33,41)(H,34,42)(H,45,46,47)/t22-,24+/m1/s1
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n/an/a 12n/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
SHV-1 beta-lactamase


(Klebsiella pneumoniae (Enterobacteria))
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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PubMed
n/an/a 12n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli SHV1


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


(Klebsiella pneumoniae)
BDBM98836
PNG
(US8487093, 246)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@@H]2CNC[C@H]2F)C1=O
Show InChI InChI=1S/C11H16FN3O7S/c12-7-3-13-4-9(7)21-10(16)8-2-1-6-5-14(8)11(17)15(6)22-23(18,19)20/h6-9,13H,1-5H2,(H,18,19,20)/t6-,7-,8+,9-/m1/s1
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n/an/a 13n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98844
PNG
(US8487093, 260)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OCCC2CCNCC2)C1=O
Show InChI InChI=1S/C14H23N3O7S/c18-13(23-8-5-10-3-6-15-7-4-10)12-2-1-11-9-16(12)14(19)17(11)24-25(20,21)22/h10-12,15H,1-9H2,(H,20,21,22)/t11-,12+/m1/s1
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n/an/a 13n/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


(Enterobacter cloacae)
BDBM50088827
PNG
(CHEMBL355558 | Sodium; 3-((E)-2-cyano-vinyl)-5,5,8...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)C2N1C(=O)\C2=C\c1ccccn1)\C=C\C#N
Show InChI InChI=1S/C16H11N3O5S/c17-6-3-4-10-9-25(23,24)15-12(8-11-5-1-2-7-18-11)14(20)19(15)13(10)16(21)22/h1-5,7-8,15H,9H2,(H,21,22)/p-1/b4-3+,12-8-
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n/an/a 14n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae


Bioorg Med Chem Lett 10: 853-7 (2000)

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


(Klebsiella pneumoniae)
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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n/an/a 15n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98832
PNG
(US8487093, 238)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CNCC[C@@H]2F)C1=O
Show InChI InChI=1S/C12H18FN3O7S/c13-8-3-4-14-5-10(8)22-11(17)9-2-1-7-6-15(9)12(18)16(7)23-24(19,20)21/h7-10,14H,1-6H2,(H,19,20,21)/t7-,8+,9+,10+/m1/s1
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n/an/a 15n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98808
PNG
(US8487093, 198)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc(cn2)N2CCOCC2)C1=O
Show InChI InChI=1S/C16H21N5O7S/c22-15(18-14-4-2-11(9-17-14)19-5-7-27-8-6-19)13-3-1-12-10-20(13)16(23)21(12)28-29(24,25)26/h2,4,9,12-13H,1,3,5-8,10H2,(H,17,18,22)(H,24,25,26)/t12-,13+/m1/s1
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n/an/a 17n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98733
PNG
(US8487093, 76)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)NC2CNC2)C1=O
Show InChI InChI=1S/C10H16N4O6S/c15-9(12-6-3-11-4-6)8-2-1-7-5-13(8)10(16)14(7)20-21(17,18)19/h6-8,11H,1-5H2,(H,12,15)(H,17,18,19)/t7-,8+/m1/s1
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n/an/a 17n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98827
PNG
(US8487093, 228)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OC2CNC2)C1=O
Show InChI InChI=1S/C10H15N3O7S/c14-9(19-7-3-11-4-7)8-2-1-6-5-12(8)10(15)13(6)20-21(16,17)18/h6-8,11H,1-5H2,(H,16,17,18)/t6-,8+/m1/s1
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n/an/a 18n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98783
PNG
(US8487093, 164)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccc3CNCCc3c2)C1=O
Show InChI InChI=1S/C16H20N4O6S/c21-15(18-12-2-1-11-8-17-6-5-10(11)7-12)14-4-3-13-9-19(14)16(22)20(13)26-27(23,24)25/h1-2,7,13-14,17H,3-6,8-9H2,(H,18,21)(H,23,24,25)/t13-,14+/m1/s1
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n/an/a 19n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98853
PNG
(US8487093, 16)
Show SMILES OS(=O)(=O)ON1C2CN([C@@H](CC2)C(=O)Nc2ccc3CNCCc3c2)C1=O
Show InChI InChI=1S/C16H20N4O6S/c21-15(18-12-2-1-11-8-17-6-5-10(11)7-12)14-4-3-13-9-19(14)16(22)20(13)26-27(23,24)25/h1-2,7,13-14,17H,3-6,8-9H2,(H,18,21)(H,23,24,25)/t13?,14-/m0/s1
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n/an/a 19n/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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98814
PNG
(US8487093, 206)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)Nc2ccnc(n2)N2CCNCC2)C1=O
Show InChI InChI=1S/C15H21N7O6S/c23-13(18-12-3-4-17-14(19-12)20-7-5-16-6-8-20)11-2-1-10-9-21(11)15(24)22(10)28-29(25,26)27/h3-4,10-11,16H,1-2,5-9H2,(H,25,26,27)(H,17,18,19,23)/t10-,11+/m1/s1
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n/an/a 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 (KPC-2)


(Klebsiella pneumoniae)
BDBM98843
PNG
(US8487093, 258)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)OCCN2CCCCC2)C1=O
Show InChI InChI=1S/C14H23N3O7S/c18-13(23-9-8-15-6-2-1-3-7-15)12-5-4-11-10-16(12)14(19)17(11)24-25(20,21)22/h11-12H,1-10H2,(H,20,21,22)/t11-,12+/m1/s1
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n/an/a 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


(Enterobacter cloacae)
BDBM50088834
PNG
(CHEMBL169392 | Sodium; 3-((E)-2-methoxycarbonyl-vi...)
Show SMILES COC(=O)\C=C\C1=C(N2C(\C(=C/c3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O
Show InChI InChI=1S/C17H14N2O7S/c1-26-13(20)6-5-10-9-27(24,25)16-12(8-11-4-2-3-7-18-11)15(21)19(16)14(10)17(22)23/h2-8,16H,9H2,1H3,(H,22,23)/p-1/b6-5+,12-8-
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n/an/a 20n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class A TEM-1 beta-lactamase derived from Enterobacter cloacae


Bioorg Med Chem Lett 10: 853-7 (2000)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-55


(Klebsiella pneumoniae)
BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
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 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-55


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


(Klebsiella pneumoniae)
BDBM98826
PNG
(US8487093, 226)
Show SMILES OS(=O)(=O)ON1[C@H]2CN([C@@H](CC2)C(=O)O[C@H]2CCNC2)C1=O
Show InChI InChI=1S/C11H17N3O7S/c15-10(20-8-3-4-12-5-8)9-2-1-7-6-13(9)11(16)14(7)21-22(17,18)19/h7-9,12H,1-6H2,(H,17,18,19)/t7-,8+,9+/m1/s1
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n/an/a 21n/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
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