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Compile Data Set for Download or QSAR

Found 3614 hits Enz. Inhib. hit(s) with Target = 'Metallo-beta-lactamase type 2'   
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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50129062
PNG
(CHEBI:43968 | ICI-194660 | MEROPENEM | Meropenem |...)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CN[C@@H](C3)C(=O)N(C)C)=C(N2C1=O)C(O)=O
Show InChI InChI=1/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/s2
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n/an/an/a 1.10E+4n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/an/a 1.40E+4n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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
3D
3D Structure (crystal)
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/an/a 1.41E+4n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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
3D
3D Structure (crystal)
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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n/an/an/a 1.81E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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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n/an/an/a 1.82E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM50129081
PNG
(CHEBI:33070 | INDOLE-3-BUTYRIC ACID | Indole-3-But...)
Show SMILES OC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
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n/an/an/a 7.94E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM114408
PNG
(2-(7-chloranylquinolin-4-yl)sulfanylethanoic acid ...)
Show SMILES OC(=O)CSc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
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n/an/an/a 7.94E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM114408
PNG
(2-(7-chloranylquinolin-4-yl)sulfanylethanoic acid ...)
Show SMILES OC(=O)CSc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
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n/an/an/a 8.04E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM50129081
PNG
(CHEBI:33070 | INDOLE-3-BUTYRIC ACID | Indole-3-But...)
Show SMILES OC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
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n/an/an/a 8.06E+5n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM73278
PNG
(4-keto-4-(4-propylphenyl)butyric acid | 4-oxidanyl...)
Show SMILES CCCc1ccc(cc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
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n/an/an/a 2.09E+6n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
BDBM73278
PNG
(4-keto-4-(4-propylphenyl)butyric acid | 4-oxidanyl...)
Show SMILES CCCc1ccc(cc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
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n/an/an/a 2.10E+6n/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay


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)
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



North-West 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



North-West 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)
BDBM50452815
PNG
(CHEMBL2005280)
Show SMILES OC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CC1
Show InChI InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
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5.11E+3n/an/an/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated for 15 mins by UV spectroscopy based L-B plot


Bioorg Med Chem Lett 28: 214-221 (2018)

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


(Klebsiella pneumoniae)
BDBM50452814
PNG
(CHEMBL4212352)
Show SMILES [Na+].[Na+].[Na+].[S-]C(=S)N1CCN(CCN(CC1)C([S-])=S)C([S-])=S
Show InChI InChI=1S/C9H15N3S6.3Na/c13-7(14)10-1-2-11(8(15)16)5-6-12(4-3-10)9(17)18;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18);;;/q;3*+1/p-3
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5.63E+3n/an/an/an/an/an/an/an/a



Zhengzhou University

Curated by ChEMBL


Assay Description
Non-competitive inhibition of NDM1 in Escherichia coli BL21 (DE3) using MEPM substrate incubated for 15 mins by UV spectroscopy based L-B plot


Bioorg Med Chem Lett 28: 214-221 (2018)

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


(Serratia marcescens)
BDBM50484536
PNG
(CHEMBL1935525)
Show SMILES NC(=S)NNC(=O)c1ccc(cc1)C(=O)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N4O4S/c16-15(24)18-17-14(21)11-3-1-9(2-4-11)13(20)10-5-7-12(8-6-10)19(22)23/h1-8H,(H,17,21)(H3,16,18,24)
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1.10E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484377
PNG
(CHEMBL1910737)
Show SMILES COc1ccc(cc1)-n1c(c(-c2ccccc2)c2c(Cl)ncnc12)-c1ccccc1
Show InChI InChI=1S/C25H18ClN3O/c1-30-20-14-12-19(13-15-20)29-23(18-10-6-3-7-11-18)21(17-8-4-2-5-9-17)22-24(26)27-16-28-25(22)29/h2-16H,1H3
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1.20E+4n/an/an/an/an/an/an/an/a



Helwan University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa metallo-beta-lactamase IMP-1 expressed in Escherichia coli BL21(DE3) using CENTA as substrate by spe...


Eur J Med Chem 46: 6075-82 (2011)

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


(Serratia marcescens)
BDBM50484533
PNG
(CHEMBL1935522)
Show SMILES NC(=S)NNC(=O)c1ccc(cc1)C(=O)c1ccccc1
Show InChI InChI=1S/C15H13N3O2S/c16-15(21)18-17-14(20)12-8-6-11(7-9-12)13(19)10-4-2-1-3-5-10/h1-9H,(H,17,20)(H3,16,18,21)
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1.30E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484534
PNG
(CHEMBL1935526)
Show SMILES NC(=S)NNC(=O)c1ccc(cc1)C(=O)c1ccccc1Cl
Show InChI InChI=1S/C15H12ClN3O2S/c16-12-4-2-1-3-11(12)13(20)9-5-7-10(8-6-9)14(21)18-19-15(17)22/h1-8H,(H,18,21)(H3,17,19,22)
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1.40E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484375
PNG
(CHEMBL1910741)
Show SMILES Cc1ccc(cc1)-n1c(c(-c2ccccc2)c2c1ncn1c2n[nH]c1=S)-c1ccccc1
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1.50E+4n/an/an/an/an/an/an/an/a



Helwan University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa metallo-beta-lactamase IMP-1 expressed in Escherichia coli BL21(DE3) using CENTA as substrate by spe...


Eur J Med Chem 46: 6075-82 (2011)

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


(Serratia marcescens)
BDBM50484531
PNG
(CHEMBL1935524)
Show SMILES NC(=S)NNC(=O)c1ccc(cc1)C(=O)c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C15H12N4O4S/c16-15(24)18-17-14(21)10-6-4-9(5-7-10)13(20)11-2-1-3-12(8-11)19(22)23/h1-8H,(H,17,21)(H3,16,18,24)
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1.60E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484374
PNG
(CHEMBL1910740)
Show SMILES Cc1ccc(cc1)-n1c(c(-c2ccccc2)c2c(N\N=C\c3ccccc3)ncnc12)-c1ccccc1
Show InChI InChI=1S/C32H25N5/c1-23-17-19-27(20-18-23)37-30(26-15-9-4-10-16-26)28(25-13-7-3-8-14-25)29-31(33-22-34-32(29)37)36-35-21-24-11-5-2-6-12-24/h2-22H,1H3,(H,33,34,36)/b35-21+
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1.80E+4n/an/an/an/an/an/an/an/a



Helwan University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa metallo-beta-lactamase IMP-1 expressed in Escherichia coli BL21(DE3) using CENTA as substrate by spe...


Eur J Med Chem 46: 6075-82 (2011)

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


(Serratia marcescens)
BDBM50484535
PNG
(CHEMBL1935523)
Show SMILES NC(=S)NNC(=O)c1ccc(Cc2ccccc2)cc1
Show InChI InChI=1S/C15H15N3OS/c16-15(20)18-17-14(19)13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)(H3,16,18,20)
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1.80E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484530
PNG
(CHEMBL1576619)
Show SMILES NC(S)=NNC(=O)c1ccccc1
Show InChI InChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)
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1.90E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484372
PNG
(CHEMBL1910736)
Show SMILES Cc1ccc(cc1)-n1c(c(-c2ccccc2)c2c(Cl)ncnc12)-c1ccccc1
Show InChI InChI=1S/C25H18ClN3/c1-17-12-14-20(15-13-17)29-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(26)27-16-28-25(22)29/h2-16H,1H3
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1.90E+4n/an/an/an/an/an/an/an/a



Helwan University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa metallo-beta-lactamase IMP-1 expressed in Escherichia coli BL21(DE3) using CENTA as substrate by spe...


Eur J Med Chem 46: 6075-82 (2011)

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


(Serratia marcescens)
BDBM50484376
PNG
(CHEMBL1910739)
Show SMILES COc1ccc(cc1)-n1c2N=CNC(=C(C#N)C#N)c2c(c1-c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C28H19N5O/c1-34-23-14-12-22(13-15-23)33-27(20-10-6-3-7-11-20)24(19-8-4-2-5-9-19)25-26(21(16-29)17-30)31-18-32-28(25)33/h2-15,18H,1H3,(H,31,32)
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2.90E+4n/an/an/an/an/an/an/an/a



Helwan University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa metallo-beta-lactamase IMP-1 expressed in Escherichia coli BL21(DE3) using CENTA as substrate by spe...


Eur J Med Chem 46: 6075-82 (2011)

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


(Serratia marcescens)
BDBM50484373
PNG
(CHEMBL1910738)
Show SMILES Cc1ccc(cc1)-n1cc(-c2ccccc2)c2c(Cl)ncnc12
Show InChI InChI=1S/C19H14ClN3/c1-13-7-9-15(10-8-13)23-11-16(14-5-3-2-4-6-14)17-18(20)21-12-22-19(17)23/h2-12H,1H3
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3.30E+4n/an/an/an/an/an/an/an/a



Helwan University

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa metallo-beta-lactamase IMP-1 expressed in Escherichia coli BL21(DE3) using CENTA as substrate by spe...


Eur J Med Chem 46: 6075-82 (2011)

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


(Serratia marcescens)
BDBM50484532
PNG
(CHEMBL1935527)
Show SMILES Cc1ccc(cc1)C(=O)c1ccc(cc1)C(=O)NNC(N)=S
Show InChI InChI=1S/C16H15N3O2S/c1-10-2-4-11(5-3-10)14(20)12-6-8-13(9-7-12)15(21)18-19-16(17)22/h2-9H,1H3,(H,18,21)(H3,17,19,22)
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4.10E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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


(Serratia marcescens)
BDBM50484529
PNG
(CHEMBL1935512)
Show SMILES Sc1nnc([nH]1)-c1ccc(cc1)C(=O)c1ccccc1
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7.50E+4n/an/an/an/an/an/an/an/a



The University of Queensland

Curated by ChEMBL


Assay Description
Competitive inhibition of Pseudomonas aeruginosa beta-lactamase IMP-1 assessed as formation of 4-nitrothiophenolate at pH 7 using CENTA as chromogeni...


Bioorg Med Chem Lett 22: 380-6 (2012)

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 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174182
PNG
(CHEMBL3809576)
Show SMILES Oc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-10-4-3-5-11(8-10)18-14(23)9-24-16-19-15(20-21-16)12-6-1-2-7-13(12)22/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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n/an/a 160n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174184
PNG
(CHEMBL3810416)
Show SMILES Oc1ccc(cc1)-c1nnc(SCC(=O)Nc2ccccc2)[nH]1
Show InChI InChI=1S/C16H14N4O2S/c21-13-8-6-11(7-9-13)15-18-16(20-19-15)23-10-14(22)17-12-4-2-1-3-5-12/h1-9,21H,10H2,(H,17,22)(H,18,19,20)
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n/an/a 1.20E+3n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174185
PNG
(CHEMBL3809666)
Show SMILES Oc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2Cl)[nH]1
Show InChI InChI=1S/C16H13ClN4O2S/c17-11-6-2-3-7-12(11)18-14(23)9-24-16-19-15(20-21-16)10-5-1-4-8-13(10)22/h1-8,22H,9H2,(H,18,23)(H,19,20,21)
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n/an/a 980n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174186
PNG
(CHEMBL3808671)
Show SMILES CCCCc1ccc(NC(=O)CSc2nnc([nH]2)-c2ccccc2O)cc1
Show InChI InChI=1S/C20H22N4O2S/c1-2-3-6-14-9-11-15(12-10-14)21-18(26)13-27-20-22-19(23-24-20)16-7-4-5-8-17(16)25/h4-5,7-12,25H,2-3,6,13H2,1H3,(H,21,26)(H,22,23,24)
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n/an/a 160n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174189
PNG
(CHEMBL3809559)
Show SMILES CCc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1O
Show InChI InChI=1S/C18H18N4O2S/c1-2-12-7-3-5-9-14(12)19-16(24)11-25-18-20-17(21-22-18)13-8-4-6-10-15(13)23/h3-10,23H,2,11H2,1H3,(H,19,24)(H,20,21,22)
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n/an/a 930n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174191
PNG
(CHEMBL3809719)
Show SMILES Cc1ccccc1NC(=O)CSc1nnc([nH]1)-c1ccccc1O
Show InChI InChI=1S/C17H16N4O2S/c1-11-6-2-4-8-13(11)18-15(23)10-24-17-19-16(20-21-17)12-7-3-5-9-14(12)22/h2-9,22H,10H2,1H3,(H,18,23)(H,19,20,21)
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n/an/a 160n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50174192
PNG
(CHEMBL3809609)
Show SMILES Oc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2)[nH]1
Show InChI InChI=1S/C16H14N4O2S/c21-13-9-5-4-8-12(13)15-18-16(20-19-15)23-10-14(22)17-11-6-2-1-3-7-11/h1-9,21H,10H2,(H,17,22)(H,18,19,20)
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n/an/a 420n/an/an/an/an/an/a



North-West 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
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM73278
PNG
(4-keto-4-(4-propylphenyl)butyric acid | 4-oxidanyl...)
Show SMILES CCCc1ccc(cc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
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n/an/a 3.11E+6n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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)
BDBM114408
PNG
(2-(7-chloranylquinolin-4-yl)sulfanylethanoic acid ...)
Show SMILES OC(=O)CSc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
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n/an/a 1.24E+6n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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)
BDBM50129081
PNG
(CHEBI:33070 | INDOLE-3-BUTYRIC ACID | Indole-3-But...)
Show SMILES OC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
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n/an/a 1.95E+6n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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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n/an/a 4.80E+5n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 4.98E+4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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
3D
3D Structure (crystal)
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM21642
PNG
((2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolid...)
Show SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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n/an/a 5.01E+4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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
3D
3D Structure (crystal)
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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n/an/a 4.79E+5n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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)
BDBM50129081
PNG
(CHEBI:33070 | INDOLE-3-BUTYRIC ACID | Indole-3-But...)
Show SMILES OC(=O)CCCc1c[nH]c2ccccc12
Show InChI InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
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n/an/a 1.95E+6n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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)
BDBM114408
PNG
(2-(7-chloranylquinolin-4-yl)sulfanylethanoic acid ...)
Show SMILES OC(=O)CSc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C11H8ClNO2S/c12-7-1-2-8-9(5-7)13-4-3-10(8)16-6-11(14)15/h1-5H,6H2,(H,14,15)
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n/an/a 1.07E+6n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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)
BDBM73278
PNG
(4-keto-4-(4-propylphenyl)butyric acid | 4-oxidanyl...)
Show SMILES CCCc1ccc(cc1)C(=O)CCC(O)=O
Show InChI InChI=1S/C13H16O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
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n/an/a 3.09E+6n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
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
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