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PubMed code 15225711

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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


(Escherichia coli)		BDBM50115616
PNG
(3-(4-BENZENESULFONYL-THIOPHENE-2-SULFONYLAMINO)-PH...)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cc(cs2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(9-12)18-27(23,24)16-10-15(11-25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
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PubMed
 80n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Beta-lactamase


(Escherichia coli)		BDBM50149786
PNG
(Aza-boronic acid derivative | CHEMBL184695)
Show SMILES OB(O)c1cccc(c1)N=Nc1c(O)ccc2ccccc12 |w:9.9|
Show InChI InChI=1S/C16H13BN2O3/c20-15-9-8-11-4-1-2-7-14(11)16(15)19-18-13-6-3-5-12(10-13)17(21)22/h1-10,20-22H
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 300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149784
PNG
(Aza-boronic acid derivative | CHEMBL180679)
Show SMILES OB(O)c1cccc(c1)N=Nc1c(O)cc(O)c2ccccc12 |w:9.9|
Show InChI InChI=1S/C16H13BN2O4/c20-14-9-15(21)16(13-7-2-1-6-12(13)14)19-18-11-5-3-4-10(8-11)17(22)23/h1-9,20-23H
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 450n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149778
PNG
(Aza-boronic acid derivative | CHEMBL179782)
Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(O)cc1 |w:10.11|
Show InChI InChI=1S/C12H11BN2O3/c16-12-6-4-10(5-7-12)14-15-11-3-1-2-9(8-11)13(17)18/h1-8,16-18H
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 700n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149788
PNG
(Aza-boronic acid derivative | CHEMBL182522)
Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(cc1O)N=Nc1c(O)cc(O)c2ccccc12 |w:18.19,9.9|
Show InChI InChI=1S/C22H17BN4O5/c28-19-12-21(30)22(17-7-2-1-6-16(17)19)27-25-15-8-9-18(20(29)11-15)26-24-14-5-3-4-13(10-14)23(31)32/h1-12,28-32H
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 700n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149785
PNG
(Aza-boronic acid derivative | CHEMBL184984)
Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(O)c2ccccc12 |w:9.9|
Show InChI InChI=1S/C16H13BN2O3/c20-16-9-8-15(13-6-1-2-7-14(13)16)19-18-12-5-3-4-11(10-12)17(21)22/h1-10,20-22H
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 900n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149787
PNG
(Aza-boronic acid derivative | CHEMBL366099)
Show SMILES Cc1noc(C)c1\N=N\c1cccc(c1)B(O)O
Show InChI InChI=1S/C11H12BN3O3/c1-7-11(8(2)18-15-7)14-13-10-5-3-4-9(6-10)12(16)17/h3-6,16-17H,1-2H3/b14-13+
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 1.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149783
PNG
(Aza-boronic acid derivative | CHEMBL182644)
Show SMILES O[B-](=[OH+])c1cccc(c1)N=Nc1cccc(c1O)[N+]([O-])=O |w:9.9|
Show InChI InChI=1S/C12H10BN3O5/c17-12-10(5-2-6-11(12)16(20)21)15-14-9-4-1-3-8(7-9)13(18)19/h1-7,17-19H
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 1.50E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149789
PNG
(Aza-boronic acid derivative | CHEMBL180481)
Show SMILES OB(O)c1cccc(c1)N=Nc1ccc(cc1O)N=Nc1c(O)ccc2ccccc12 |w:18.19,9.9|
Show InChI InChI=1S/C22H17BN4O4/c28-20-11-8-14-4-1-2-7-18(14)22(20)27-25-17-9-10-19(21(29)13-17)26-24-16-6-3-5-15(12-16)23(30)31/h1-13,28-31H
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 1.80E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149779
PNG
(Aza-boronic acid derivative | CHEMBL184890)
Show SMILES OB(O)c1cccc(c1)\N=N\c1cccc(c1)S(=O)(=O)c1csc(c1)S(O)(=O)=O
Show InChI InChI=1S/C16H13BN2O7S3/c20-17(21)11-3-1-4-12(7-11)18-19-13-5-2-6-14(8-13)28(22,23)15-9-16(27-10-15)29(24,25)26/h1-10,20-21H,(H,24,25,26)/b19-18+
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 2.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149790
PNG
(Aza-boronic acid derivative | CHEMBL184830)
Show SMILES Nc1cc(ccc1\N=N\c1cccc(c1)B(O)O)B(O)O
Show InChI InChI=1S/C12H13B2N3O4/c15-11-7-9(14(20)21)4-5-12(11)17-16-10-3-1-2-8(6-10)13(18)19/h1-7,18-21H,15H2/b17-16+
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 2.70E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149782
PNG
(Aza-boronic acid derivative | CHEMBL181590)
Show SMILES OB(O)c1cccc(c1)N=Nc1cc(Cl)c(O)c(Cl)c1 |w:9.9|
Show InChI InChI=1S/C12H9BCl2N2O3/c14-10-5-9(6-11(15)12(10)18)17-16-8-3-1-2-7(4-8)13(19)20/h1-6,18-20H
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 3.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149781
PNG
(Aza-boronic acid derivative | CHEMBL368033)
Show SMILES OB(O)c1cc(ccc1O)N=Nc1ccc(Br)cc1 |w:11.12|
Show InChI InChI=1S/C12H10BBrN2O3/c14-8-1-3-9(4-2-8)15-16-10-5-6-12(17)11(7-10)13(18)19/h1-7,17-19H
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 3.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149791
PNG
(Aza-boronic acid derivative | CHEMBL181804)
Show SMILES OB(O)c1cccc(c1)N=Nc1ccccc1O |w:9.9|
Show InChI InChI=1S/C12H11BN2O3/c16-12-7-2-1-6-11(12)15-14-10-5-3-4-9(8-10)13(17)18/h1-8,16-18H
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 3.50E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50149780
PNG
(Aza-boronic acid derivative | CHEMBL359901)
Show SMILES OB(O)c1cccc(c1)N=Nc1cc(c2ccccc2c1O)S(O)(=O)=O |w:9.9|
Show InChI InChI=1S/C16H13BN2O6S/c20-16-13-7-2-1-6-12(13)15(26(23,24)25)9-14(16)19-18-11-5-3-4-10(8-11)17(21)22/h1-9,20-22H,(H,23,24,25)
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 5.00E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50067906
PNG
((3-aminophenyl)boronic acid, 1 | 3-aminophenyl bor...)
Show SMILES Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C6H8BNO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H,8H2
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PubMed
 7.30E+3n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Apparent inhibition constant against Escherichia coli AmpC beta-lactamase

Bioorg Med Chem Lett 14: 3979-83 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.054
BindingDB Entry DOI: 10.7270/Q2XW4J8P
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%