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Compile Data Set for Download or QSAR

Found 11 hits of ki data for polymerid = 50007085   
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)
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
Metallo-beta-lactamase type 2


(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
Metallo-beta-lactamase type 2


(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)


Article DOI: 10.1016/j.bmcl.2017.10.074
BindingDB Entry DOI: 10.7270/Q20R9S04
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50452814
PNG
(CHEMBL4212352)
Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[#16-]-[#6](=S)-[#7]-1-[#6]-[#6]-[#7](-[#6]-[#6]-[#7](-[#6]-[#6]-1)-[#6](-[#16-])=S)-[#6](-[#16-])=S
Show InChI InChI=1S/C9H15N3S6/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)/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)


Article DOI: 10.1016/j.bmcl.2017.10.074
BindingDB Entry DOI: 10.7270/Q20R9S04
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM50548231
PNG
(CHEMBL4753599)
Show SMILES [#6]C([#6])([#6])[#8]-[#6](=O)-[#7]-[#6]-[#6]-n1[se;v2]c2ccccc2c1=O
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1.70E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of wild type N-terminal His6-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21 assessed as inhibition constant using n...


Citation and Details

Article DOI: 10.1016/j.ejmech.2018.06.007
BindingDB Entry DOI: 10.7270/Q2SB49CC
More data for this
Ligand-Target Pair
Metallo-beta-lactamase type 2


(Klebsiella pneumoniae)
BDBM426626
PNG
(US10543221, Compound 994942 | US10543221, Formula ...)
Show SMILES Cc1cc(Br)c2c(CP(O)(O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)
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US Patent
5.50E+4n/an/an/an/an/an/an/an/a



University of South Florida; The Regents of the University of California

US Patent


Assay Description
Expression and Purification of Beta-Lactamases. For his tag KPC-2 beta-lactamase, bacteria were grown overnight at 30 C with shaking in 50 mL LB brot...


US Patent US10543221 (2020)


BindingDB Entry DOI: 10.7270/Q2SF2ZJR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Metallo-beta-lactamase type 2


(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)
BDBM426620
PNG
(US10543221, Compound 72588 | US10543221, Formula )
Show SMILES Cc1cc(C)c2c(CP(O)(O)=O)cc(=O)oc2c1
Show InChI InChI=1S/C12H13O5P/c1-7-3-8(2)12-9(6-18(14,15)16)5-11(13)17-10(12)4-7/h3-5H,6H2,1-2H3,(H2,14,15,16)
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US Patent
1.00E+5n/an/an/an/an/an/an/an/a



University of South Florida; The Regents of the University of California

US Patent


Assay Description
Expression and Purification of Beta-Lactamases. For his tag KPC-2 beta-lactamase, bacteria were grown overnight at 30 C with shaking in 50 mL LB brot...


US Patent US10543221 (2020)


BindingDB Entry DOI: 10.7270/Q2SF2ZJR
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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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