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Compile Data Set for Download or QSAR

Found 471 hits Enz. Inhib. hit(s) with Target = 'Metallo-beta-lactamase'   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase 2


(Homo sapiens)
BDBM50140666
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


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


(Bacteroides fragilis)
BDBM36643
PNG
(L-161,189)
Show SMILES C(c1ccc(cc1)-c1ccccc1-c1nnn[nH]1)n1c2C=CCCc2c2ccccc12
Show InChI InChI=1S/C26H21N5/c1-2-10-23(26-27-29-30-28-26)20(7-1)19-15-13-18(14-16-19)17-31-24-11-5-3-8-21(24)22-9-4-6-12-25(22)31/h1-3,5-8,10-16H,4,9,17H2,(H,27,28,29,30)
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n/an/a 300n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Homo sapiens)
BDBM50140668
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


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


(Pseudomonas aeruginosa)
BDBM55059
PNG
(6-hydroxy-9-phenyl-3-xanthenone | 6-hydroxy-9-phen...)
Show SMILES Oc1ccc2c(-c3ccccc3)c3ccc(=O)cc3oc2c1
Show InChI InChI=1S/C19H12O3/c20-13-6-8-15-17(10-13)22-18-11-14(21)7-9-16(18)19(15)12-4-2-1-3-5-12/h1-11,20H
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n/an/a 399n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

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


(Bacteroides fragilis)
BDBM36644
PNG
(L-159,906)
Show SMILES CCCCc1nc2CCSc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H24N6OS/c1-2-3-8-21-25-20-13-14-32-22(20)24(31)30(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-26-28-29-27-23/h4-7,9-12H,2-3,8,13-15H2,1H3,(H,26,27,28,29)
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n/an/a 400n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Pseudomonas aeruginosa)
BDBM66121
PNG
((2E)-2-(dimethylaminomethylene)pyrrol[1,2-a]indole...)
Show SMILES CN(C)\C=C1/C=C2N(C1=O)c1ccccc1C2=O
Show InChI InChI=1S/C14H12N2O2/c1-15(2)8-9-7-12-13(17)10-5-3-4-6-11(10)16(12)14(9)18/h3-8H,1-2H3/b9-8+
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n/an/a 1.02E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140666
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


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


(Pseudomonas aeruginosa)
BDBM32006
PNG
(1-(2-Hydroxy-ethylamino)-3-methyl-3H-naphtho[1,2,3...)
Show SMILES Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCO)c1=O)c23
Show InChI InChI=1S/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,20,22H,9-10H2,1H3
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n/an/a 1.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140667
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


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


(Bacteroides fragilis)
BDBM36639
PNG
(L-158-817)
Show SMILES CC(C)c1nc2c(C)ccnc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C24H23N7/c1-15(2)23-26-21-16(3)12-13-25-24(21)31(23)14-17-8-10-18(11-9-17)19-6-4-5-7-20(19)22-27-29-30-28-22/h4-13,15H,14H2,1-3H3,(H,27,28,29,30)
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n/an/a 1.80E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Bacteroides fragilis)
BDBM36640
PNG
(CHEMBL26514 | L-159,061)
Show SMILES CCCCc1nc2ccc(O)cc2c(=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C26H24N6O2/c1-2-3-8-24-27-23-14-13-19(33)15-22(23)26(34)32(24)16-17-9-11-18(12-10-17)20-6-4-5-7-21(20)25-28-30-31-29-25/h4-7,9-15,33H,2-3,8,16H2,1H3,(H,28,29,30,31)
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n/an/a 1.90E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Pseudomonas aeruginosa)
BDBM41474
PNG
(MLS000103371 | SMR000017250 | cid_1789058)
Show SMILES COCCCNc1c2-c3ccccc3C(=O)c3cccc([nH]c1=O)c23
Show InChI InChI=1S/C20H18N2O3/c1-25-11-5-10-21-18-17-12-6-2-3-7-13(12)19(23)14-8-4-9-15(16(14)17)22-20(18)24/h2-4,6-9,21H,5,10-11H2,1H3,(H,22,24)
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n/an/a 2.12E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66116
PNG
(2-(7-piperidin-1-yl-4,4a,5,6-tetrahydro-3H-naphtha...)
Show SMILES N#CC(C#N)=C1CCC2CCC(=CC2=C1)N1CCCCC1
Show InChI InChI=1S/C18H21N3/c19-12-17(13-20)15-5-4-14-6-7-18(11-16(14)10-15)21-8-2-1-3-9-21/h10-11,14H,1-9H2
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n/an/a 2.51E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66115
PNG
(2-[7-(1-azepanyl)-4,4a,5,6-tetrahydro-3H-naphthale...)
Show SMILES N#CC(C#N)=C1CCC2CCC(=CC2=C1)N1CCCCCC1
Show InChI InChI=1S/C19H23N3/c20-13-18(14-21)16-6-5-15-7-8-19(12-17(15)11-16)22-9-3-1-2-4-10-22/h11-12,15H,1-10H2
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n/an/a 2.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140673
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 2.90E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


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


(Pseudomonas aeruginosa)
BDBM37601
PNG
(3-(1H-benzimidazol-2-yl)-7-(diethylamino)-1-benzop...)
Show SMILES CCN(CC)c1ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc2c1
Show InChI InChI=1S/C20H19N3O2/c1-3-23(4-2)14-10-9-13-11-15(20(24)25-18(13)12-14)19-21-16-7-5-6-8-17(16)22-19/h5-12H,3-4H2,1-2H3,(H,21,22)
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n/an/a 3.24E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM55634
PNG
(2-[7-(diethylamino)-4,4a,5,6-tetrahydro-3H-naphtha...)
Show SMILES CCN(CC)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C17H21N3/c1-3-20(4-2)17-8-7-13-5-6-14(9-15(13)10-17)16(11-18)12-19/h9-10,13H,3-8H2,1-2H3
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n/an/a 3.32E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM60189
PNG
(2-[7-(4-methyl-1-piperazinyl)-4,4a,5,6-tetrahydro-...)
Show SMILES CN1CCN(CC1)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C18H22N4/c1-21-6-8-22(9-7-21)18-5-4-14-2-3-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,2-9H2,1H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

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


(Bacteroides fragilis)
BDBM36638
PNG
(L-158-678)
Show SMILES CCCc1nc2ccc(Cl)nc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C23H20ClN7/c1-2-5-21-25-19-12-13-20(24)26-23(19)31(21)14-15-8-10-16(11-9-15)17-6-3-4-7-18(17)22-27-29-30-28-22/h3-4,6-13H,2,5,14H2,1H3,(H,27,28,29,30)
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n/an/a 3.50E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Pseudomonas aeruginosa (g-Proteobacteria))
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 3.50E+3n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate prei...


J Med Chem 58: 8671-82 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66128
PNG
(2-Methyl-6-methylamino-benzo[de]isoquinoline-1,3-d...)
Show SMILES CNc1ccc2C(=O)N(C)C(=O)c3cccc1c23
Show InChI InChI=1S/C14H12N2O2/c1-15-11-7-6-10-12-8(11)4-3-5-9(12)13(17)16(2)14(10)18/h3-7,15H,1-2H3
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n/an/a 3.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

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


(Bacteroides fragilis)
BDBM36636
PNG
(L-809-559)
Show SMILES Cc1nc2ccccc2n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C22H18N6/c1-15-23-20-8-4-5-9-21(20)28(15)14-16-10-12-17(13-11-16)18-6-2-3-7-19(18)22-24-26-27-25-22/h2-13H,14H2,1H3,(H,24,25,26,27)
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n/an/a 4.00E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Pseudomonas aeruginosa)
BDBM61623
PNG
(2-[7-(4-ethyl-1-piperazinyl)-4,4a,5,6-tetrahydro-3...)
Show SMILES CCN1CCN(CC1)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C19H24N4/c1-2-22-7-9-23(10-8-22)19-6-5-15-3-4-16(11-17(15)12-19)18(13-20)14-21/h11-12,15H,2-10H2,1H3
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n/an/a 4.23E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
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 5.00E+3n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


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


(Pseudomonas aeruginosa)
BDBM47374
PNG
(2-[7-[butyl(methyl)amino]-4,4a,5,6-tetrahydro-3H-n...)
Show SMILES CCCCN(C)C1=CC2=CC(CCC2CC1)=C(C#N)C#N
Show InChI InChI=1S/C18H23N3/c1-3-4-9-21(2)18-8-7-14-5-6-15(10-16(14)11-18)17(12-19)13-20/h10-11,14H,3-9H2,1-2H3
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n/an/a 5.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM32050
PNG
(MLS000080844 | SMR000044769 | cid_663844)
Show SMILES O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
Show InChI InChI=1S/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2
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n/an/a 5.39E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM50421220
PNG
(CHEMBL2087628)
Show SMILES OC(=O)[C@@H]1CSC(=N1)c1ccccc1
Show InChI InChI=1S/C10H9NO2S/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



Baylor College of Medicine

Curated by ChEMBL


Assay Description
Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as substrate preincubated for 20 mins by UV-spectrophotometric analysis


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


(Pseudomonas aeruginosa)
BDBM34751
PNG
(2,6,7-trihydroxy-9-(2,4,5-trimethoxyphenyl)-3-xant...)
Show SMILES COc1cc(OC)c(cc1OC)-c1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc12
Show InChI InChI=1S/C22H18O8/c1-27-17-9-21(29-3)20(28-2)6-12(17)22-10-4-13(23)15(25)7-18(10)30-19-8-16(26)14(24)5-11(19)22/h4-9,23-25H,1-3H3
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n/an/a 5.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

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


(Bacteroides fragilis)
BDBM36642
PNG
(L-809,370)
Show SMILES Oc1ccc2c3CCC=Cc3n(Cc3ccc(cc3)-c3ccccc3-c3nnn[nH]3)c2c1
Show InChI InChI=1S/C26H21N5O/c32-19-13-14-22-21-6-3-4-8-24(21)31(25(22)15-19)16-17-9-11-18(12-10-17)20-5-1-2-7-23(20)26-27-29-30-28-26/h1-2,4-5,7-15,32H,3,6,16H2,(H,27,28,29,30)
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n/an/a 6.00E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Pseudomonas aeruginosa)
BDBM55829
PNG
(2-(7-morpholin-4-yl-4,4a,5,6-tetrahydro-3H-naphtha...)
Show SMILES N#CC(C#N)=C1CCC2CCC(=CC2=C1)N1CCOCC1
Show InChI InChI=1S/C17H19N3O/c18-11-16(12-19)14-2-1-13-3-4-17(10-15(13)9-14)20-5-7-21-8-6-20/h9-10,13H,1-8H2
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n/an/a 6.86E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

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


(Bacteroides fragilis)
BDBM36645
PNG
(CHEMBL291582 | L-707,581)
Show SMILES CCCc1nc(CC)c(C=O)n1Cc1ccc(cc1)-c1ccccc1-c1nnn[nH]1
Show InChI InChI=1S/C23H24N6O/c1-3-7-22-24-20(4-2)21(15-30)29(22)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23-25-27-28-26-23/h5-6,8-13,15H,3-4,7,14H2,1-2H3,(H,25,26,27,28)
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n/an/a 7.00E+3n/an/an/an/a7.037



Merck Research Laboratories



Assay Description
Enzyme inhibition assay by biphenyl tetrazoles (BPTS)using metallo-beta-lactamase.


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


(Homo sapiens)
BDBM50140669
PNG
((2S,5R,6S)-6-Mercapto-3,3-dimethyl-4,4,7-trioxo-4l...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](S)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C8H11NO5S2/c1-8(2)4(7(11)12)9-5(10)3(15)6(9)16(8,13)14/h3-4,6,15H,1-2H3,(H,11,12)/t3-,4-,6+/m0/s1
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n/an/a 7.60E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


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


(Homo sapiens)
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


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


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50174202
PNG
(2-benzoylbenzoic acid | CHEMBL196812)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccccc1
Show InChI InChI=1S/C14H10O3/c15-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)14(16)17/h1-9H,(H,16,17)
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n/an/a 8.00E+3n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate prei...


J Med Chem 58: 8671-82 (2015)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM39880
PNG
(1-(ethylamino)-3-methyl-3H-naphtho[1,2,3-de]quinol...)
Show SMILES CCNc1c2-c3ccccc3C(=O)c3cccc(n(C)c1=O)c23
Show InChI InChI=1S/C19H16N2O2/c1-3-20-17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10,20H,3H2,1-2H3
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n/an/a 8.01E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66136
PNG
(2-amino-5-(3-hydroxy-6-keto-xanthen-9-yl)benzoic a...)
Show SMILES Nc1ccc(cc1C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12
Show InChI InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)
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n/an/a 8.62E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66134
PNG
(2-[(1,1-diketo-1,2-benzothiazol-3-yl)-[[4-(dimethy...)
Show SMILES CN(C)c1ccc(C=NN(CCO)C2=NS(=O)(=O)c3ccccc23)cc1
Show InChI InChI=1S/C18H20N4O3S/c1-21(2)15-9-7-14(8-10-15)13-19-22(11-12-23)18-16-5-3-4-6-17(16)26(24,25)20-18/h3-10,13,23H,11-12H2,1-2H3
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n/an/a 8.93E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

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


(Pseudomonas aeruginosa)
BDBM50330325
PNG
(2,2',2'',2'''-(ethane-1,2-diylbis(azanetriyl))tetr...)
Show SMILES OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O
Show InChI InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
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n/an/a 9.30E+3n/an/an/an/an/an/a



Hospital Son Dureta

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa VIM-1 beta-lactamase after 10 mins


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


(Pseudomonas aeruginosa)
BDBM51078
PNG
(6-amino-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-ben...)
Show SMILES Cc1nn(C)c(C)c1N1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C18H16N4O2/c1-9-16(10(2)21(3)20-9)22-17(23)12-6-4-5-11-14(19)8-7-13(15(11)12)18(22)24/h4-8H,19H2,1-3H3
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n/an/a 9.30E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM53129
PNG
(6-Amino-2-methyl-benzo[de]isoquinoline-1,3-dione |...)
Show SMILES CN1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C13H10N2O2/c1-15-12(16)8-4-2-3-7-10(14)6-5-9(11(7)8)13(15)17/h2-6H,14H2,1H3
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n/an/a 1.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140667
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 1.09E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase Inhibition of metallo-beta-lactamase representative class B (L1) enzyme


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


(Pseudomonas aeruginosa)
BDBM66148
PNG
(MLS001224570 | N-[(E)-1-[4-(p-anisoylamino)phenyl]...)
Show SMILES COc1ccc(cc1)C(=O)Nc1ccc(cc1)C(C)=NNC(=O)c1ccncc1
Show InChI InChI=1S/C22H20N4O3/c1-15(25-26-22(28)18-11-13-23-14-12-18)16-3-7-19(8-4-16)24-21(27)17-5-9-20(29-2)10-6-17/h3-14H,1-2H3,(H,24,27)(H,26,28)
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n/an/a 1.09E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM47600
PNG
((E)-1-(4-bromophenyl)-3-[4-(diethylamino)phenyl]-2...)
Show SMILES CCN(CC)c1ccc(\C=C\C(=O)c2ccc(Br)cc2)cc1
Show InChI InChI=1S/C19H20BrNO/c1-3-21(4-2)18-12-5-15(6-13-18)7-14-19(22)16-8-10-17(20)11-9-16/h5-14H,3-4H2,1-2H3/b14-7+
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n/an/a 1.10E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66131
PNG
(6-Amino-2-ethyl-benzo[de]isoquinoline-1,3-dione | ...)
Show SMILES CCN1C(=O)c2cccc3c(N)ccc(C1=O)c23
Show InChI InChI=1S/C14H12N2O2/c1-2-16-13(17)9-5-3-4-8-11(15)7-6-10(12(8)9)14(16)18/h3-7H,2,15H2,1H3
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n/an/a 1.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM41501
PNG
(3-Methyl-1-phenethylamino-3H-naphtho[1,2,3-de]quin...)
Show SMILES Cn1c2cccc3C(=O)c4ccccc4-c(c(NCCc4ccccc4)c1=O)c23
Show InChI InChI=1S/C25H20N2O2/c1-27-20-13-7-12-19-21(20)22(17-10-5-6-11-18(17)24(19)28)23(25(27)29)26-15-14-16-8-3-2-4-9-16/h2-13,26H,14-15H2,1H3
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n/an/a 1.15E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM66114
PNG
(4,7-Diphenyl-2-pyridin-2-yl-3a,4,7,7a-tetrahydro-i...)
Show SMILES Oc1c2C(C=CC(c2c(O)n1-c1ccccn1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H20N2O2/c28-24-22-19(17-9-3-1-4-10-17)14-15-20(18-11-5-2-6-12-18)23(22)25(29)27(24)21-13-7-8-16-26-21/h1-16,19-20,28-29H
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n/an/a 1.15E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM34608
PNG
(7,8-dihydro-9H-pyrido[1,2,3-cd]perimidin-9-one | M...)
Show SMILES O=C1CCn2cnc3cccc4ccc1c2c34
Show InChI InChI=1S/C14H10N2O/c17-12-6-7-16-8-15-11-3-1-2-9-4-5-10(12)14(16)13(9)11/h1-5,8H,6-7H2
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n/an/a 1.18E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50140668
PNG
((2S,5R,6R)-6-Mercaptomethyl-3,3-dimethyl-4,4,7-tri...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CS)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO5S2/c1-9(2)5(8(12)13)10-6(11)4(3-16)7(10)17(9,14)15/h4-5,7,16H,3H2,1-2H3,(H,12,13)/t4-,5-,7+/m0/s1
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n/an/a 1.20E+4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibition of class B (BCII) metallo-beta-lactamase representative enzyme


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


(Pseudomonas aeruginosa (g-Proteobacteria))
BDBM50129030
PNG
(CHEMBL81936)
Show SMILES OC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C14H9ClO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
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n/an/a 1.20E+4n/an/an/an/an/an/a



UiT The Arctic University of Norway

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate prei...


J Med Chem 58: 8671-82 (2015)

More data for this
Ligand-Target Pair
metallo-beta-lactamase IMP-1


(Pseudomonas aeruginosa)
BDBM51165
PNG
(6-amino-2-phenyl-benzo[de]isoquinoline-1,3-quinone...)
Show SMILES Nc1ccc2C(=O)N(C(=O)c3cccc1c23)c1ccccc1
Show InChI InChI=1S/C18H12N2O2/c19-15-10-9-14-16-12(15)7-4-8-13(16)17(21)20(18(14)22)11-5-2-1-3-6-11/h1-10H,19H2
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n/an/a 1.27E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...


PubChem Bioassay (2010)

More data for this
Ligand-Target Pair
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