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Compile Data Set for Download or QSAR

Found 1795 hits Enz. Inhib. hit(s) with Target = 'Metallo-beta-lactamase'   
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 2


(Homo sapiens)
BDBM50174303
PNG
(CHEMBL3809419)
Show SMILES OC(=O)[C@H](S)c1ccccc1
Show InChI InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1
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90n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Competitive inhibition of Bacillus cereus 569/H/9 metallo-beta-lactamase Bc2 expressed in Escherichia coli GI724 cells using nitrocefin as substrate ...


ACS Med Chem Lett 7: 413-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00495
BindingDB Entry DOI: 10.7270/Q2GQ70PT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174181
PNG
(CHEMBL3809806)
Show SMILES CCCCc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccccc2N)cc1
Show InChI InChI=1S/C20H23N5OS/c1-2-3-6-14-9-11-15(12-10-14)22-18(26)13-27-20-23-19(24-25-20)16-7-4-5-8-17(16)21/h4-5,7-12H,2-3,6,13,21H2,1H3,(H,22,26)(H,23,24,25)
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490n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00495
BindingDB Entry DOI: 10.7270/Q2GQ70PT
More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50131078
PNG
(3-formylchromones | 4-Oxo-4H-chromene-3-carbaldehy...)
Show SMILES O=Cc1coc2ccccc2c1=O
Show InChI InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
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580n/an/an/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Time-dependent inhibition of wild type Klebsiella pneumoniae 6xHis-tagged metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21 (DE3)pLysS


Bioorg Med Chem 24: 2947-2953 (2016)


Article DOI: 10.1016/j.bmc.2016.04.064
BindingDB Entry DOI: 10.7270/Q2XS5X91
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174175
PNG
(CHEMBL3808813)
Show SMILES Oc1ccc(cc1)-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-11-2-1-3-12(8-11)18-14(23)9-24-16-19-15(20-21-16)10-4-6-13(22)7-5-10/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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630n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of c...


ACS Med Chem Lett 7: 413-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00495
BindingDB Entry DOI: 10.7270/Q2GQ70PT
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50174264
PNG
(CHEMBL3808751)
Show SMILES OC(=O)[C@@H](S)c1ccccc1
Show InChI InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m0/s1
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1.28E+3n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Competitive inhibition of Bacillus cereus 569/H/9 metallo-beta-lactamase Bc2 expressed in Escherichia coli GI724 cells using nitrocefin as substrate ...


ACS Med Chem Lett 7: 413-7 (2016)


Article DOI: 10.1021/acsmedchemlett.5b00495
BindingDB Entry DOI: 10.7270/Q2GQ70PT
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
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=1S/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-/m1/s1
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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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-24 (VIM-24)


(Klebsiella pneumoniae (Enterobacteria))
BDBM153700
PNG
(L-VC26)
Show SMILES CC1(C)S[C@H]2CS[C@H](CS)N2[C@@H]1C(O)=O
Show InChI InChI=1S/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-/m1/s1
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4.90E+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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
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=1S/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-/m1/s1
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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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-24 (VIM-24)


(Klebsiella pneumoniae (Enterobacteria))
BDBM153698
PNG
(L-CS319)
Show SMILES OC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N12
Show InChI InChI=1S/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-/m0/s1
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6.00E+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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase VIM-24 (VIM-24)


(Klebsiella pneumoniae (Enterobacteria))
BDBM153699
PNG
(D-CS319)
Show SMILES OC(=O)[C@H]1CS[C@@H]2CS[C@@H](CS)N12
Show InChI InChI=1S/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-/m1/s1
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1.10E+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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Metallo-beta-lactamase VIM-24 (VIM-24)


(Klebsiella pneumoniae (Enterobacteria))
BDBM153701
PNG
(D-VC26)
Show SMILES CC1(C)S[C@@H]2CS[C@@H](CS)N2[C@H]1C(O)=O
Show InChI InChI=1S/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-/m0/s1
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1.20E+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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
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=1S/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-/m0/s1
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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...


Biochemistry 54: 3183-96 (2015)


Article DOI: 10.1021/acs.biochem.5b00106
BindingDB Entry DOI: 10.7270/Q2513WZZ
More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM50131078
PNG
(3-formylchromones | 4-Oxo-4H-chromene-3-carbaldehy...)
Show SMILES O=Cc1coc2ccccc2c1=O
Show InChI InChI=1S/C10H6O3/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-6H
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7.60E+4n/an/an/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Time-dependent inhibition of wild type Klebsiella pneumoniae 6xHis-tagged metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21 (DE3)pLysS ...


Bioorg Med Chem 24: 2947-2953 (2016)


Article DOI: 10.1016/j.bmc.2016.04.064
BindingDB Entry DOI: 10.7270/Q2XS5X91
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


Antimicrob Agents Chemother 54: 3625-9 (2010)


Article DOI: 10.1128/AAC.01397-09
BindingDB Entry DOI: 10.7270/Q29C6XQ2
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50129065
PNG
(CHEMBL3278535)
Show SMILES O=c1c(coc2ccccc12)C#N
Show InChI InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
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1.86E+5n/an/an/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate


Bioorg Med Chem Lett 26: 1973-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.004
BindingDB Entry DOI: 10.7270/Q2FT8NXX
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50129065
PNG
(CHEMBL3278535)
Show SMILES O=c1c(coc2ccccc12)C#N
Show InChI InChI=1S/C10H5NO2/c11-5-7-6-13-9-4-2-1-3-8(9)10(7)12/h1-4,6H
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1.86E+5n/an/an/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells using imipinem as substrate


Bioorg Med Chem Lett 26: 1973-7 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.004
BindingDB Entry DOI: 10.7270/Q2FT8NXX
More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262675
PNG
(7-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...)
Show SMILES NC(=O)c1cc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C17H10F3N7O3S/c18-17(19,20)10-5-4-8(12(14(10)31(22,29)30)16-24-26-27-25-16)9-3-1-2-7-6-11(15(21)28)23-13(7)9/h1-6H,(H2,21,28)(H2,22,29,30)/b9-8+
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n/an/a 0.0250n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262700
PNG
(3-(2-amino-1,3-benzothiazol- 7-yl)-2-(1H-tetrazol-...)
Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2s1
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)28-14(19)21-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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n/an/a 0.0500n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262715
PNG
(3-(2-amino-4-methyl-1H-benzo[d]imidazol-7-yl)-2-(1...)
Show SMILES Cc1ccc(-c2ccc(c(c2-c2nnn[nH]2)S(N)(=O)=O)C(F)(F)F)c2[nH]c(N)nc12
Show InChI InChI=1S/C16H11F3N8O2S/c1-6-2-3-8(12-11(6)22-15(20)23-12)7-4-5-9(16(17,18)19)13(30(21,28)29)10(7)14-24-26-27-25-14/h2-5H,1H3,(H2,20,22)(H2,21,28,29)/b8-7+
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n/an/a 0.0980n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262701
PNG
(3-(2-amino-8-quinolyl)-2-(2H- tetrazol-5-yl)-6- (t...)
Show SMILES Nc1ccc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C17H12F3N7O2S/c18-17(19,20)11-6-5-9(10-3-1-2-8-4-7-12(21)23-14(8)10)13(15(11)30(22,28)29)16-24-26-27-25-16/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)
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n/an/a 0.115n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262703
PNG
(3-(2-aminoquinazolin-5-yl)-2- (2H-tetrazol-5-yl)-6...)
Show SMILES Nc1ncc2c(cccc2n1)-c1ccc(c(c1-c1nn[nH]n1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(7-2-1-3-11-9(7)6-22-15(20)23-11)12(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)
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n/an/a 0.125n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262688
PNG
(3-(2-Aminobenzo[d]thiazol-4-yl)-6- (2-(4-aminocycl...)
Show SMILES NC1CCC(CCc2ccc(-c3cccc4sc(N)nc34)c(-c3nn[nH]n3)c2S(N)(=O)=O)CC1
Show InChI InChI=1S/C22H26N8O2S2/c23-14-9-5-12(6-10-14)4-7-13-8-11-15(16-2-1-3-17-19(16)26-22(24)33-17)18(20(13)34(25,31)32)21-27-29-30-28-21/h1-3,8,11-12,14H,4-7,9-10,23H2,(H2,24,26)(H2,25,31,32)(H,27,28,29,30)
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n/an/a 0.133n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262698
PNG
(3-(2-amino-3H-benzimidazol- 4-yl)-2-(1H-tetrazol-5...)
Show SMILES Nc1nc2cccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C15H9F3N8O2S/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)22-14(19)21-9)10(12(8)29(20,27)28)13-23-25-26-24-13/h1-5H,(H2,19,21)(H2,20,27,28)/b7-6+
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262705
PNG
(3-(2-aminoquinazolin-8-yl)-2- (2H-tetrazol-5-yl)-6...)
Show SMILES Nc1ncc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2n1
Show InChI InChI=1S/C16H11F3N8O2S/c17-16(18,19)10-5-4-8(9-3-1-2-7-6-22-15(20)23-12(7)9)11(13(10)30(21,28)29)14-24-26-27-25-14/h1-6H,(H2,20,22,23)(H2,21,28,29)(H,24,25,26,27)
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n/an/a 0.145n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262571
PNG
(3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)21-14(19)28-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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n/an/a 0.153n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262972
PNG
(4-[4-[3-sulfamoyl-2-(1H-tetrazol-5- yl)-4- (triflu...)
Show SMILES NC(=N)N1CCC(CC1)[C@H]1CC[C@@H](CC1)c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C20H27F3N8O2S/c21-20(22,23)15-6-5-14(16(17(15)34(26,32)33)18-27-29-30-28-18)13-3-1-11(2-4-13)12-7-9-31(10-8-12)19(24)25/h5-6,11-13H,1-4,7-10H2,(H3,24,25)(H2,26,32,33)(H,27,28,29,30)/t11-,13-
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n/an/a 0.157n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262634
PNG
(3-(Quinolin-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluor...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cccc3ncccc23)c1-c1nn[nH]n1)C(F)(F)F
Show InChI InChI=1S/C17H11F3N6O2S/c18-17(19,20)12-7-6-11(9-3-1-5-13-10(9)4-2-8-22-13)14(15(12)29(21,27)28)16-23-25-26-24-16/h1-8H,(H2,21,27,28)(H,23,24,25,26)
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n/an/a 0.192n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262686
PNG
(3-(4-(2-Aminobenzo[d]thiazol-4-yl)- 2-sulfamoyl-3-...)
Show SMILES NC(=O)CCc1ccc(-c2cccc3sc(N)nc23)c(-c2nn[nH]n2)c1S(N)(=O)=O
Show InChI InChI=1S/C17H16N8O3S2/c18-12(26)7-5-8-4-6-9(10-2-1-3-11-14(10)21-17(19)29-11)13(15(8)30(20,27)28)16-22-24-25-23-16/h1-4,6H,5,7H2,(H2,18,26)(H2,19,21)(H2,20,27,28)(H,22,23,24,25)
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n/an/a 0.192n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262687
PNG
(3-(2-Aminobenzo[d]thiazol-4-yl)-6- (2-(piperidin-4...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(CCC2CCNCC2)c(c1-c1nn[nH]n1)S(N)(=O)=O
Show InChI InChI=1S/C21H24N8O2S2/c22-21-25-18-15(2-1-3-16(18)32-21)14-7-6-13(5-4-12-8-10-24-11-9-12)19(33(23,30)31)17(14)20-26-28-29-27-20/h1-3,6-7,12,24H,4-5,8-11H2,(H2,22,25)(H2,23,30,31)(H,26,27,28,29)
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n/an/a 0.199n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262716
PNG
(3-(2-amino-5-cyano-1H-benzo[d]imidazol-7-yl)-2-(1H...)
Show SMILES Nc1nc2cc(cc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1)C#N
Show InChI InChI=1S/C16H8F3N9O2S/c17-16(18,19)9-2-1-7(11(13(9)31(22,29)30)14-25-27-28-26-14)8-3-6(5-20)4-10-12(8)24-15(21)23-10/h1-4H,(H2,21,23)(H2,22,29,30)/b8-7+
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n/an/a 0.215n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262887
PNG
(4'-(4-hydroxypiperidin-1-yl)-2- (1H-tetrazol-5-yl)...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)N2CCC(O)CC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N6O3S/c20-19(21,22)15-6-5-14(16(17(15)32(23,30)31)18-24-26-27-25-18)11-1-3-12(4-2-11)28-9-7-13(29)8-10-28/h1-6,13,29H,7-10H2,(H2,23,30,31)(H,24,25,26,27)
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n/an/a 0.229n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262713
PNG
(3-(2-amino-5-fluoro-1H-benzo[d]imidazol-7-yl)-2-(1...)
Show SMILES Nc1nc2cc(F)cc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C15H8F4N8O2S/c16-5-3-7(11-9(4-5)22-14(20)23-11)6-1-2-8(15(17,18)19)12(30(21,28)29)10(6)13-24-26-27-25-13/h1-4H,(H2,20,22)(H2,21,28,29)/b7-6+
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n/an/a 0.233n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262696
PNG
(3-(2-amino-1,3-benzothiazol- 6-yl)-2-(1H-tetrazol-...)
Show SMILES Nc1nc2ccc(cc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-3-2-7(6-1-4-9-10(5-6)28-14(19)21-9)11(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262282
PNG
(3-(2-aminobenzo[d]thiazol- 4-yl)-2-(1H-tetrazol-5-...)
Show SMILES Nc1nc2c(cccc2s1)-c1cccc(c1-c1nnn[nH]1)S(N)(=O)=O
Show InChI InChI=1S/C14H11N7O2S2/c15-14-17-12-8(4-1-5-9(12)24-14)7-3-2-6-10(25(16,22)23)11(7)13-18-20-21-19-13/h1-6H,(H2,15,17)(H2,16,22,23)(H,18,19,20,21)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262569
PNG
(3-(2-Bromobenzo[d]thiazol-4-yl)-2-(1H-tetrazol-5-y...)
Show SMILES NS(=O)(=O)c1cccc(-c2cccc3sc(Br)nc23)c1-c1nnn[nH]1
Show InChI InChI=1S/C14H9BrN6O2S2/c15-14-17-12-8(4-1-5-9(12)24-14)7-3-2-6-10(25(16,22)23)11(7)13-18-20-21-19-13/h1-6H,(H2,16,22,23)(H,18,19,20,21)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262714
PNG
(3-(2-amino-5-(trifluoromethyl)-1H-benzo[d]imidazol...)
Show SMILES Nc1nc2cc(cc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1)C(F)(F)F
Show InChI InChI=1S/C16H8F6N8O2S/c17-15(18,19)5-3-7(11-9(4-5)25-14(23)26-11)6-1-2-8(16(20,21)22)12(33(24,31)32)10(6)13-27-29-30-28-13/h1-4H,(H2,23,25)(H2,24,31,32)/b7-6+
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262717
PNG
(3-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-(1H-te...)
Show SMILES Nc1nc2nccc(-c3ccc(c(c3-c3nnn[nH]3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C14H8F3N9O2S/c15-14(16,17)7-2-1-5(6-3-4-20-12-9(6)21-13(18)22-12)8(10(7)29(19,27)28)11-23-25-26-24-11/h1-4H,(H2,18,20,22)(H2,19,27,28)/b6-5+
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262429
PNG
(6-(3-sulfamoyl-2-(2H-tetrazol-5-yl)phenyl)isoquino...)
Show SMILES NC(=O)c1nccc2cc(ccc12)-c1cccc(c1-c1nn[nH]n1)S(N)(=O)=O
Show InChI InChI=1S/C17H13N7O3S/c18-16(25)15-12-5-4-9(8-10(12)6-7-20-15)11-2-1-3-13(28(19,26)27)14(11)17-21-23-24-22-17/h1-8H,(H2,18,25)(H2,19,26,27)(H,21,22,23,24)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM262943
PNG
(4'-(1-azetidin-3- ylpiperidin-4-yl)-2-(1H- tetrazo...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)C2CCN(CC2)C2CNC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C22H24F3N7O2S/c23-22(24,25)18-6-5-17(19(20(18)35(26,33)34)21-28-30-31-29-21)15-3-1-13(2-4-15)14-7-9-32(10-8-14)16-11-27-12-16/h1-6,14,16,27H,7-12H2,(H2,26,33,34)(H,28,29,30,31)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262571
PNG
(3-(2-amino-1,3-benzothiazol-4-yl)-2-(2H-tetrazol-5...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H10F3N7O2S2/c16-15(17,18)8-5-4-6(7-2-1-3-9-11(7)21-14(19)28-9)10(12(8)29(20,26)27)13-22-24-25-23-13/h1-5H,(H2,19,21)(H2,20,26,27)(H,22,23,24,25)
PDB

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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262855
PNG
(3-(1H-pyrrolo[2,3-b]pyridin-5- yl)-2-(1H-tetrazol-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2cnc3[nH]ccc3c2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C15H8F3N7O2S/c16-15(17,18)10-2-1-9(8-5-7-3-4-20-13(7)21-6-8)11(12(10)28(19,26)27)14-22-24-25-23-14/h1-6H,(H2,19,26,27)/b9-8+
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM262879
PNG
(4'-(2-amino-1,3-thiaozl-4-yl)-2- (1H-tetrazol-5-yl...)
Show SMILES Nc1nc(cs1)-c1ccc(cc1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C17H12F3N7O2S2/c18-17(19,20)11-6-5-10(13(14(11)31(22,28)29)15-24-26-27-25-15)8-1-3-9(4-2-8)12-7-30-16(21)23-12/h1-7H,(H2,21,23)(H2,22,28,29)(H,24,25,26,27)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262890
PNG
(3-(2-amino-4-fluoro-1,3- benzothiazol-6-yl)-2-(1H-...)
Show SMILES Nc1nc2c(F)cc(cc2s1)-c1ccc(c(c1-c1nnn[nH]1)S(N)(=O)=O)C(F)(F)F
Show InChI InChI=1S/C15H9F4N7O2S2/c16-8-3-5(4-9-11(8)22-14(20)29-9)6-1-2-7(15(17,18)19)12(30(21,27)28)10(6)13-23-25-26-24-13/h1-4H,(H2,20,22)(H2,21,27,28)(H,23,24,25,26)
PDB

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n/an/a 0.409n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM262675
PNG
(7-(3-Sulfamoyl-2-(2H-tetrazol-5-yl)- 4-(trifluorom...)
Show SMILES NC(=O)c1cc2cccc(-c3ccc(c(c3-c3nn[nH]n3)S(N)(=O)=O)C(F)(F)F)c2[nH]1
Show InChI InChI=1S/C17H10F3N7O3S/c18-17(19,20)10-5-4-8(12(14(10)31(22,29)30)16-24-26-27-25-16)9-3-1-2-7-6-11(15(21)28)23-13(7)9/h1-6H,(H2,21,28)(H2,22,29,30)/b9-8+
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n/an/a 0.425n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262639
PNG
(3-cyclohexyl-2-(1H-tetrazol-5-yl)-6- (trifluoromet...)
Show SMILES NS(=O)(=O)c1c(ccc(C2CCCCC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C14H16F3N5O2S/c15-14(16,17)10-7-6-9(8-4-2-1-3-5-8)11(12(10)25(18,23)24)13-19-21-22-20-13/h6-8H,1-5H2,(H2,18,23,24)(H,19,20,21,22)
PDB

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n/an/a 0.435n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM262935
PNG
(4'-[1-(7- azabicyclo[2.2.1]hept-2- yl)piperidin-4-...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)C2CCN(CC2)C2CC3CCC2N3)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C25H28F3N7O2S/c26-25(27,28)19-7-6-18(22(23(19)38(29,36)37)24-31-33-34-32-24)16-3-1-14(2-4-16)15-9-11-35(12-10-15)21-13-17-5-8-20(21)30-17/h1-4,6-7,15,17,20-21,30H,5,8-13H2,(H2,29,36,37)(H,31,32,33,34)
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n/an/a 0.438n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262706
PNG
(3-[4-(2-hydroxy-1H-imidazol- 4-yl)phenyl]-2-(1H-te...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)-c2c[nH]c(O)[nH+]2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C17H10F3N7O3S/c18-17(19,20)11-6-5-10(13(14(11)31(21,29)30)15-24-26-27-25-15)8-1-3-9(4-2-8)12-7-22-16(28)23-12/h1-7H,(H,23,28)(H2,21,29,30)/p+1/b10-8-,12-9-
PDB

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n/an/a 0.439n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Beta-lactamase NDM-1


(Klebsiella pneumoniae)
BDBM262681
PNG
(3-(2-Aminobenzo[d]thiazol-4-yl)-6- (5-hydroxypenty...)
Show SMILES Nc1nc2c(cccc2s1)-c1ccc(CCCCCO)c(c1-c1nn[nH]n1)S(N)(=O)=O
Show InChI InChI=1S/C19H21N7O3S2/c20-19-22-16-13(6-4-7-14(16)30-19)12-9-8-11(5-2-1-3-10-27)17(31(21,28)29)15(12)18-23-25-26-24-18/h4,6-9,27H,1-3,5,10H2,(H2,20,22)(H2,21,28,29)(H,23,24,25,26)
PDB

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n/an/a 0.444n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Serratia marcescens)
BDBM262887
PNG
(4'-(4-hydroxypiperidin-1-yl)-2- (1H-tetrazol-5-yl)...)
Show SMILES NS(=O)(=O)c1c(ccc(-c2ccc(cc2)N2CCC(O)CC2)c1-c1nnn[nH]1)C(F)(F)F
Show InChI InChI=1S/C19H19F3N6O3S/c20-19(21,22)15-6-5-14(16(17(15)32(23,30)31)18-24-26-27-25-18)11-1-3-12(4-2-11)28-9-7-13(29)8-10-28/h1-6,13,29H,7-10H2,(H2,23,30,31)(H,24,25,26,27)
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n/an/a 0.456n/an/an/an/a7.0n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate ...


US Patent US9708336 (2017)

More data for this
Ligand-Target Pair
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