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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase SHV-5'   
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 SHV-5


(Klebsiella pneumoniae)
BDBM50315411
PNG
(4,7-Dichloro-1-benzothien-2-yl sulfonylaminomethyl...)
Show SMILES OB(O)CNS(=O)(=O)c1cc2c(Cl)ccc(Cl)c2s1
Show InChI InChI=1S/C9H8BCl2NO4S2/c11-6-1-2-7(12)9-5(6)3-8(18-9)19(16,17)13-4-10(14)15/h1-3,13-15H,4H2
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n/an/a 570n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta-lactamase SHV5


Bioorg Med Chem Lett 20: 2622-4 (2010)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347183
PNG
(CHEMBL1795566)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14-
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n/an/a>1.25E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347181
PNG
(CHEMBL1795564)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
Show InChI InChI=1S/C16H12Cl3FN5O6PS/c1-30-25-12(11-6-22-15(33-11)24-14(27)16(17,18)19)13(26)23-7-32(28,29)31-9-3-2-8(5-21)10(20)4-9/h2-4,6H,7H2,1H3,(H,23,26)(H,28,29)(H,22,24,27)/b25-12-
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347184
PNG
(CHEMBL1795567)
Show SMILES CO\N=C(\C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)/b19-14+
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n/an/a 2.20E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347181
PNG
(CHEMBL1795564)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cnc(NC(=O)C(Cl)(Cl)Cl)s1
Show InChI InChI=1S/C16H12Cl3FN5O6PS/c1-30-25-12(11-6-22-15(33-11)24-14(27)16(17,18)19)13(26)23-7-32(28,29)31-9-3-2-8(5-21)10(20)4-9/h2-4,6H,7H2,1H3,(H,23,26)(H,28,29)(H,22,24,27)/b25-12-
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n/an/a 2.50E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347185
PNG
(CHEMBL1795568)
Show SMILES OP(=O)(CNC(=O)C(N=O)c1cccs1)Oc1ccc(C#N)c(F)c1
Show InChI InChI=1S/C14H11FN3O5PS/c15-11-6-10(4-3-9(11)7-16)23-24(21,22)8-17-14(19)13(18-20)12-2-1-5-25-12/h1-6,13H,8H2,(H,17,19)(H,21,22)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347182
PNG
(CHEMBL1795565)
Show SMILES CON=C(C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cccs1
Show InChI InChI=1S/C15H13FN3O5PS/c1-23-19-14(13-3-2-6-26-13)15(20)18-9-25(21,22)24-11-5-4-10(8-17)12(16)7-11/h2-7H,9H2,1H3,(H,18,20)(H,21,22)
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347188
PNG
(CHEMBL1795571)
Show SMILES [O-]P(=O)(CNC(=O)C(=N/OCCC[n+]1ccccc1)\c1cccs1)Oc1ccc(C#N)c(F)c1
Show InChI InChI=1S/C22H20FN4O5PS/c23-19-14-18(8-7-17(19)15-24)32-33(29,30)16-25-22(28)21(20-6-4-13-34-20)26-31-12-5-11-27-9-2-1-3-10-27/h1-4,6-10,13-14H,5,11-12,16H2,(H-,25,28,29,30)/b26-21-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347180
PNG
(CHEMBL1795563)
Show SMILES CO\N=C(/C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1cnc(N)s1
Show InChI InChI=1S/C14H13FN5O5PS/c1-24-20-12(11-6-18-14(17)27-11)13(21)19-7-26(22,23)25-9-3-2-8(5-16)10(15)4-9/h2-4,6H,7H2,1H3,(H2,17,18)(H,19,21)(H,22,23)/b20-12-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347186
PNG
(CHEMBL1795569)
Show SMILES CO\N=C(/C(=O)NCP(O)(O)=O)c1cccs1
Show InChI InChI=1S/C8H11N2O5PS/c1-15-10-7(6-3-2-4-17-6)8(11)9-5-16(12,13)14/h2-4H,5H2,1H3,(H,9,11)(H2,12,13,14)/b10-7-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347187
PNG
(CHEMBL1795570)
Show SMILES CO\N=C(\C(=O)NCP(O)(O)=O)c1cccs1
Show InChI InChI=1S/C8H11N2O5PS/c1-15-10-7(6-3-2-4-17-6)8(11)9-5-16(12,13)14/h2-4H,5H2,1H3,(H,9,11)(H2,12,13,14)/b10-7+
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)
BDBM50347188
PNG
(CHEMBL1795571)
Show SMILES [O-]P(=O)(CNC(=O)C(=N/OCCC[n+]1ccccc1)\c1cccs1)Oc1ccc(C#N)c(F)c1
Show InChI InChI=1S/C22H20FN4O5PS/c23-19-14-18(8-7-17(19)15-24)32-33(29,30)16-25-22(28)21(20-6-4-13-34-20)26-31-12-5-11-27-9-2-1-3-10-27/h1-4,6-10,13-14H,5,11-12,16H2,(H-,25,28,29,30)/b26-21-
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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5


Bioorg Med Chem Lett 21: 4363-5 (2011)

More data for this
Ligand-Target Pair