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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase SHV-5'   
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 SHV-5


(Klebsiella pneumoniae)		BDBM50486725
PNG
(CHEMBL2236666)
Show SMILES [Na;v0+].[#6][C@]1([#6]-[#8]-[#6](=O)-[#6]-c2ccc(-[#8])c(-[#8])c2)[#6@@H](-[#7]-2-[#6@@H](\[#6](=[#6]/c3ccccn3)-[#6]-2=O)S1(=O)=O)-[#6](-[#8-])=O |r|
Show InChI InChI=1S/C22H20N2O9S.Na/c1-22(11-33-17(27)9-12-5-6-15(25)16(26)8-12)18(21(29)30)24-19(28)14(20(24)34(22,31)32)10-13-4-2-3-7-23-13;/h2-8,10,18,20,25-26H,9,11H2,1H3,(H,29,30);/q;+1/p-1/b14-10-;/t18-,20+,22-;/m0./s1
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 1.36E+3n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105

Citation and Details

Article DOI: 10.1007/s00044-011-9736-8
BindingDB Entry DOI: 10.7270/Q2NC643K
More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)		BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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 2.54E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105

Citation and Details

Article DOI: 10.1007/s00044-011-9736-8
BindingDB Entry DOI: 10.7270/Q2NC643K
More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)		BDBM50486724
PNG
(PENEM-1)
Show SMILES [H][C@]12SC=C(N1C(=O)\C2=C\c1cc2CSCn2n1)C(O)=O |r,c:3|
Show InChI InChI=1S/C12H9N3O3S2/c16-10-8(11-15(10)9(4-20-11)12(17)18)2-6-1-7-3-19-5-14(7)13-6/h1-2,4,11H,3,5H2,(H,17,18)/b8-2-/t11-/m1/s1
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 2.80E+4n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105

Citation and Details

Article DOI: 10.1007/s00044-011-9736-8
BindingDB Entry DOI: 10.7270/Q2NC643K
More data for this
Ligand-Target Pair
Beta-lactamase SHV-5


(Klebsiella pneumoniae)		BDBM50486723
PNG
(PENEM-2)
Show SMILES [H][C@]12SC=C(N1C(=O)\C2=C\c1cc2CCSCn2n1)C(O)=O |r,c:3|
Show InChI InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(5-21-12)13(18)19)4-7-3-8-1-2-20-6-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/b9-4-/t12-/m1/s1
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 1.06E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of Klebsiella pneumoniae beta-lactamase SHV-105

Citation and Details

Article DOI: 10.1007/s00044-011-9736-8
BindingDB Entry DOI: 10.7270/Q2NC643K
More data for this
Ligand-Target Pair
Beta-lactamase


(Klebsiella pneumoniae)		BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
Show InChI InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae Beta-Lactamase SHV-55

Antimicrob Agents Chemother 52: 1897-8 (2008)


Article DOI: 10.1128/AAC.01525-07
BindingDB Entry DOI: 10.7270/Q2PV6KKC
More data for this
Ligand-Target Pair
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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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta-lactamase SHV5

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


Article DOI: 10.1016/j.bmcl.2010.02.065
BindingDB Entry DOI: 10.7270/Q2ZS2WN8
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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Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Klebsiella pneumoniae beta lactamase SHV-5

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


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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 |w:2.1|
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
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)


Article DOI: 10.1016/j.bmcl.2011.04.122
BindingDB Entry DOI: 10.7270/Q24Q7V94
More data for this
Ligand-Target Pair