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Compile Data Set for Download or QSAR

Found 5295 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase'   
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


(Enterobacter cloacae)
BDBM50222459
PNG
(CHEMBL140766)
Show SMILES CC(C)C1CN(C(=O)c2ccccc2)S1(=O)=O
Show InChI InChI=1S/C12H15NO3S/c1-9(2)11-8-13(17(11,15)16)12(14)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3
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0.0700n/an/an/an/an/an/a7.0n/a



The University of Huddersfield

Curated by ChEMBL


Assay Description
Inhibitor activity against Beta-lactamase, derived from the Gram negative bacteria Enterobacter cloacae at pH 7


Bioorg Med Chem Lett 13: 4489-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.082
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191983
PNG
(3-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...)
Show SMILES NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C21H23N3O6S/c22-18(26)17(8-12-4-2-1-3-5-12)24-20(28)16(6-7-31)23-19(27)13-9-14(21(29)30)11-15(25)10-13/h1-5,9-11,16-17,25,31H,6-8H2,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t16?,17-/m1/s1
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2.10n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191983
PNG
(3-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...)
Show SMILES NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C21H23N3O6S/c22-18(26)17(8-12-4-2-1-3-5-12)24-20(28)16(6-7-31)23-19(27)13-9-14(21(29)30)11-15(25)10-13/h1-5,9-11,16-17,25,31H,6-8H2,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t16?,17-/m1/s1
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5.80n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase ADC-33


(Acinetobacter baumannii)
BDBM50240480
PNG
((2S,3S)-3-({(2Z)-2-(2-ammonio-1,3-thiazol-4-yl)-2-...)
Show SMILES C[C@H]1[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\c2csc(N)n2)C(=O)N1S(O)(=O)=O
Show InChI InChI=1S/C13H17N5O8S2/c1-5-7(10(20)18(5)28(23,24)25)16-9(19)8(6-4-27-12(14)15-6)17-26-13(2,3)11(21)22/h4-5,7H,1-3H3,(H2,14,15)(H,16,19)(H,21,22)(H,23,24,25)/b17-8-/t5-,7-/m0/s1
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7n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-33 beta-lactamase


Antimicrob Agents Chemother 54: 3484-8 (2010)


Article DOI: 10.1128/AAC.00050-10
BindingDB Entry DOI: 10.7270/Q2348KM2
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225373
PNG
(CHEMBL396872 | pinacol 5-[(3,4-dichlorophenylamino...)
Show SMILES OB(O)c1cc2cc(CNc3ccc(Cl)c(Cl)c3)ccc2s1
Show InChI InChI=1S/C15H12BCl2NO2S/c17-12-3-2-11(7-13(12)18)19-8-9-1-4-14-10(5-9)6-15(22-14)16(20)21/h1-7,19-21H,8H2
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10n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191987
PNG
(6-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapt...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C20H21N3O6S/c24-17(13-7-4-8-15(21-13)19(26)27)22-14(9-10-30)18(25)23-16(20(28)29)11-12-5-2-1-3-6-12/h1-8,14,16,30H,9-11H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t14?,16-/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191986
PNG
((2R)-2-(2-(5-fluoro-1H-indole-2-carboxamido)-4-mer...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc2cc(F)ccc2[nH]1
Show InChI InChI=1S/C22H22FN3O4S/c23-15-6-7-16-14(11-15)12-18(24-16)21(28)25-17(8-9-31)20(27)26-19(22(29)30)10-13-4-2-1-3-5-13/h1-7,11-12,17,19,24,31H,8-10H2,(H,25,28)(H,26,27)(H,29,30)/t17?,19-/m1/s1
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12n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50339869
PNG
(5-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3cnc(cn3)C(O)=O)cc12
Show InChI InChI=1S/C12H9BN2O5/c16-12(17)10-4-15-11(5-14-10)20-8-2-1-7-6-19-13(18)9(7)3-8/h1-5,18H,6H2,(H,16,17)
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20n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50339868
PNG
(4-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3ccc(cc3)C(O)=O)cc12
Show InChI InChI=1S/C14H11BO5/c16-14(17)9-1-4-11(5-2-9)20-12-6-3-10-8-19-15(18)13(10)7-12/h1-7,18H,8H2,(H,16,17)
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20n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50115618
PNG
(2-[(2-Amino-thiazol-4-yl)-(dihydroxyboranylmethyl-...)
Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(N)n1)C([O-])=O
Show InChI InChI=1S/C10H15BN4O6S/c1-10(2,8(17)18)21-15-6(5-3-22-9(12)14-5)7(16)13-4-11(19)20/h3,19-20H,4H2,1-2H3,(H2,12,14)(H,13,16)(H,17,18)/p-1/b15-6+
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20n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli


J Med Chem 45: 3222-34 (2002)


Article DOI: 10.1021/jm020002p
BindingDB Entry DOI: 10.7270/Q2CN737M
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39816
PNG
(Acylglycineboronic acid, 15)
Show SMILES CC(C)(O\N=C(\C(=O)NCB(O)O)c1csc(S)n1)C([O-])=O
Show InChI InChI=1S/C10H14BN3O6S2/c1-10(2,8(16)17)20-14-6(5-3-22-9(21)13-5)7(15)12-4-11(18)19/h3,18-19H,4H2,1-2H3,(H,12,15)(H,13,21)(H,16,17)/p-1/b14-6+
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20n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191996
PNG
(6-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...)
Show SMILES NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C20H22N4O5S/c21-17(25)16(11-12-5-2-1-3-6-12)24-19(27)14(9-10-30)23-18(26)13-7-4-8-15(22-13)20(28)29/h1-8,14,16,30H,9-11H2,(H2,21,25)(H,23,26)(H,24,27)(H,28,29)/t14?,16-/m1/s1
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26n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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27n/an/an/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Inhibitory activity against E. coli AmpC beta-lactamase.


J Med Chem 41: 4577-86 (1998)


Article DOI: 10.1021/jm980343w
BindingDB Entry DOI: 10.7270/Q22N51FX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase AmpC


(Escherichia coli)
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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27n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli


J Med Chem 45: 3222-34 (2002)


Article DOI: 10.1021/jm020002p
BindingDB Entry DOI: 10.7270/Q2CN737M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM26139
PNG
(1-benzothiophen-2-ylboranediol | 1-benzothiophen-2...)
Show SMILES OB(O)c1cc2ccccc2s1
Show InChI InChI=1S/C8H7BO2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5,10-11H
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27n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225393
PNG
(CHEMBL235526 | pinacol 5-[(carboxymethylamino)meth...)
Show SMILES OB(O)c1cc2cc(CNCC(O)=O)ccc2s1
Show InChI InChI=1S/C11H12BNO4S/c14-11(15)6-13-5-7-1-2-9-8(3-7)4-10(18-9)12(16)17/h1-4,13,16-17H,5-6H2,(H,14,15)
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28n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225381
PNG
(CHEMBL235293 | pinacol5-{[4-(1-hydroxy-2,2,2-trifl...)
Show SMILES OB(O)c1cc2cc(CNc3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)ccc2s1
Show InChI InChI=1S/C18H14BF6NO3S/c20-17(21,22)16(27,18(23,24)25)12-2-4-13(5-3-12)26-9-10-1-6-14-11(7-10)8-15(30-14)19(28)29/h1-8,26-29H,9H2
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28n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM227598
PNG
(Penem 1)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCn2n1
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)/p-1/b8-2-/t11-/m1/s1
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30n/a 150n/an/an/an/a7.2n/a



Case Western Reserve University



Assay Description
Steady-state kinetics were performed on an Agilent 8453 diode array spectrophotometer (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)


Article DOI: 10.1074/jbc.M113.533562
BindingDB Entry DOI: 10.7270/Q2CN72SC
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225376
PNG
(CHEMBL397522 | pinacol 5-bromomethylbenzo[b]thioph...)
Show SMILES OB(O)c1cc2cc(Br)ccc2s1
Show InChI InChI=1S/C8H6BBrO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H
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30n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225371
PNG
(5-methyl-benzo[b]thiophen-2-ylboronic acid | CHEMB...)
Show SMILES Cc1ccc2sc(cc2c1)B(O)O
Show InChI InChI=1S/C9H9BO2S/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h2-5,11-12H,1H3
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30n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39812
PNG
(Acylglycineboronic acid, 10)
Show SMILES CCOc1ccc2ccccc2c1C(=O)NCB(O)O
Show InChI InChI=1S/C14H16BNO4/c1-2-20-12-8-7-10-5-3-4-6-11(10)13(12)14(17)16-9-15(18)19/h3-8,18-19H,2,9H2,1H3,(H,16,17)
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33n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225379
PNG
(CHEMBL235292 | pinacol 5-[(3-nitrophenylamino)meth...)
Show SMILES OB(O)c1cc2cc(CNc3cccc(c3)[N+]([O-])=O)ccc2s1
Show InChI InChI=1S/C15H13BN2O4S/c19-16(20)15-7-11-6-10(4-5-14(11)23-15)9-17-12-2-1-3-13(8-12)18(21)22/h1-8,17,19-20H,9H2
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37n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225378
PNG
(CHEMBL235073 | pinacol 5-diformylaminomethylbenzo[...)
Show SMILES OB(O)c1cc2cc(CN(C=O)C=O)ccc2s1
Show InChI InChI=1S/C11H10BNO4S/c14-6-13(7-15)5-8-1-2-10-9(3-8)4-11(18-10)12(16)17/h1-4,6-7,16-17H,5H2
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37n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225392
PNG
(5-hydroxymethylbenzo[b]thiophen-2-ylboronic acid |...)
Show SMILES OB(O)c1cc2cc(O)ccc2s1
Show InChI InChI=1S/C8H7BO3S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,10-12H
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43n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225380
PNG
(CHEMBL235308 | pinacol 5-[(phenylamino3-boronicaci...)
Show SMILES OB(O)c1cc2cc(CNc3cccc(c3)B(O)O)ccc2s1
Show InChI InChI=1S/C15H15B2NO4S/c19-16(20)12-2-1-3-13(8-12)18-9-10-4-5-14-11(6-10)7-15(23-14)17(21)22/h1-8,18-22H,9H2
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45n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Class D β-lactamase (OXA-1)


(Escherichia coli (Enterobacteria))
BDBM227598
PNG
(Penem 1)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCn2n1
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)/p-1/b8-2-/t11-/m1/s1
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50n/a 30n/an/an/an/a7.2n/a



Case Western Reserve University



Assay Description
Steady-state kinetics were performed on an Agilent 8453 diode array spectrophotometer (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)


Article DOI: 10.1074/jbc.M113.533562
BindingDB Entry DOI: 10.7270/Q2CN72SC
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39849
PNG
(Amide and sulfonamide derivatives, 33)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cccc(c2)S(=O)(=O)Nc2cccc(c2)B(O)O)c1
Show InChI InChI=1S/C18H18B2N2O8S2/c23-19(24)13-4-1-6-15(10-13)21-31(27,28)17-8-3-9-18(12-17)32(29,30)22-16-7-2-5-14(11-16)20(25)26/h1-12,21-26H
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60n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Chem Biol 8: 593-611 (2001)


Article DOI: 10.1016/S1074-5521(01)00034-5
BindingDB Entry DOI: 10.7270/Q27M06BZ
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39815
PNG
(Acylglycineboronic acid, 14)
Show SMILES CC(C)(C)OC(=O)C(C)(C)O\N=C(\C(=O)NCB(O)O)c1csc(S)n1
Show InChI InChI=1S/C14H22BN3O6S2/c1-13(2,3)23-11(20)14(4,5)24-18-9(8-6-26-12(25)17-8)10(19)16-7-15(21)22/h6,21-22H,7H2,1-5H3,(H,16,19)(H,17,25)/b18-9+
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70n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39856
PNG
(Amide and sulfonamide derivatives, 41)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3ccc(cc3)C(O)=O)c2)c1
Show InChI InChI=1S/C19H17BN2O8S2/c23-19(24)13-7-9-17(10-8-13)31(27,28)22-16-5-2-6-18(12-16)32(29,30)21-15-4-1-3-14(11-15)20(25)26/h1-12,21-22,25-26H,(H,23,24)
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80n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Chem Biol 8: 593-611 (2001)


Article DOI: 10.1016/S1074-5521(01)00034-5
BindingDB Entry DOI: 10.7270/Q27M06BZ
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50339870
PNG
(2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl...)
Show SMILES OB1OCc2ccc(Oc3ncc(cn3)C(O)=O)cc12
Show InChI InChI=1S/C12H9BN2O5/c16-11(17)8-4-14-12(15-5-8)20-9-2-1-7-6-19-13(18)10(7)3-9/h1-5,18H,6H2,(H,16,17)
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80n/an/an/an/an/an/an/an/a



Anacor Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae P99 beta-lactamase AmpC P99 using nitrocefin as substrate after 30 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 2533-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.024
BindingDB Entry DOI: 10.7270/Q2G44QK5
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(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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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 AmpC


(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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80n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli


J Med Chem 45: 3222-34 (2002)


Article DOI: 10.1021/jm020002p
BindingDB Entry DOI: 10.7270/Q2CN737M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225383
PNG
(CHEMBL236203 | pinacol 5-phenylsulphanylmethylbenz...)
Show SMILES OB(O)c1cc2cc(CSc3ccccc3)ccc2s1
Show InChI InChI=1S/C15H13BO2S2/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2
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80n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(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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80n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Chem Biol 8: 593-611 (2001)


Article DOI: 10.1016/S1074-5521(01)00034-5
BindingDB Entry DOI: 10.7270/Q27M06BZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225389
PNG
(5-imidazol-1-yl-methylbenzo[b]thiophen-2-ylboronic...)
Show SMILES OB(O)c1cc2cc(Cn3ccnc3)ccc2s1
Show InChI InChI=1S/C12H11BN2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8,16-17H,7H2
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82n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50225377
PNG
(CHEMBL237390 | pinacol 5-(3,4-dichlorophenoxymethy...)
Show SMILES OB(O)c1cc2cc(COc3ccc(Cl)c(Cl)c3)ccc2s1
Show InChI InChI=1S/C15H11BCl2O3S/c17-12-3-2-11(7-13(12)18)21-8-9-1-4-14-10(5-9)6-15(22-14)16(19)20/h1-7,19-20H,8H2
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83n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli beta-lactamase


J Med Chem 50: 5644-54 (2007)


Article DOI: 10.1021/jm070643q
BindingDB Entry DOI: 10.7270/Q21N80W5
More data for this
Ligand-Target Pair
Beta-lactamase 2


(Homo sapiens)
BDBM50174303
PNG
(CHEMBL3809419)
Show SMILES OC(=O)[C@H](S)c1ccccc1
Show InChI InChI=1S/C8H8O2S/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7,11H,(H,9,10)/t7-/m1/s1
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90n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Competitive inhibition of Bacillus cereus 569/H/9 metallo-beta-lactamase Bc2 expressed in Escherichia coli GI724 cells using nitrocefin as substrate ...


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
3D
3D Structure (crystal)
Beta-lactamase ADC-33


(Acinetobacter baumannii)
BDBM50335563
PNG
((6R,7R)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-(...)
Show SMILES CO[C@]1(NC(=O)Cc2cccs2)[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O
Show InChI InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1
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100n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Activity of Acinetobacter baumannii ADC-33 beta-lactamase


Antimicrob Agents Chemother 54: 3484-8 (2010)


Article DOI: 10.1128/AAC.00050-10
BindingDB Entry DOI: 10.7270/Q2348KM2
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39819
PNG
(Amide and sulfonamide derivatives, 3)
Show SMILES Cc1noc(C)c1S(=O)(=O)Nc1cccc(c1)B(O)O
Show InChI InChI=1S/C11H13BN2O5S/c1-7-11(8(2)19-13-7)20(17,18)14-10-5-3-4-9(6-10)12(15)16/h3-6,14-16H,1-2H3
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100n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Chem Biol 8: 593-611 (2001)


Article DOI: 10.1016/S1074-5521(01)00034-5
BindingDB Entry DOI: 10.7270/Q27M06BZ
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50092976
PNG
(CHEMBL3586478)
Show SMILES CSCC[C@H](NC(=O)Cc1cccs1)C(=O)SCC(O)=O
Show InChI InChI=1S/C13H17NO4S3/c1-19-6-4-10(13(18)21-8-12(16)17)14-11(15)7-9-3-2-5-20-9/h2-3,5,10H,4,6-8H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
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110n/an/an/an/an/an/an/an/a



Northwest University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli BL21 (DE3) using imipenem as substrate incubated for 30 mi...


ACS Med Chem Lett 6: 660-4 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00098
BindingDB Entry DOI: 10.7270/Q2M04769
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191987
PNG
(6-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapt...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C20H21N3O6S/c24-17(13-7-4-8-15(21-13)19(26)27)22-14(9-10-30)18(25)23-16(20(28)29)11-12-5-2-1-3-6-12/h1-8,14,16,30H,9-11H2,(H,22,24)(H,23,25)(H,26,27)(H,28,29)/t14?,16-/m1/s1
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120n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM39820
PNG
(Amide and sulfonamide derivatives, 4)
Show SMILES OB(O)c1cccc(NS(=O)(=O)c2ccc(s2)S(=O)(=O)c2ccccc2)c1
Show InChI InChI=1S/C16H14BNO6S3/c19-17(20)12-5-4-6-13(11-12)18-27(23,24)16-10-9-15(25-16)26(21,22)14-7-2-1-3-8-14/h1-11,18-20H
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120n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Inhibition assay against beta lactamase enzymes.


Chem Biol 8: 593-611 (2001)


Article DOI: 10.1016/S1074-5521(01)00034-5
BindingDB Entry DOI: 10.7270/Q27M06BZ
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191983
PNG
(3-((1-((R)-1-amino-1-oxo-3-phenylpropan-2-ylamino)...)
Show SMILES NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C21H23N3O6S/c22-18(26)17(8-12-4-2-1-3-5-12)24-20(28)16(6-7-31)23-19(27)13-9-14(21(29)30)11-15(25)10-13/h1-5,9-11,16-17,25,31H,6-8H2,(H2,22,26)(H,23,27)(H,24,28)(H,29,30)/t16?,17-/m1/s1
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130n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50192000
PNG
(3-((1-((R)-1-carboxy-2-phenylethylamino)-4-mercapt...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(c1)C(O)=O
Show InChI InChI=1S/C21H22N2O7S/c24-15-10-13(9-14(11-15)20(27)28)18(25)22-16(6-7-31)19(26)23-17(21(29)30)8-12-4-2-1-3-5-12/h1-5,9-11,16-17,24,31H,6-8H2,(H,22,25)(H,23,26)(H,27,28)(H,29,30)/t16?,17-/m1/s1
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140n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Acinetobacter baumannii)
BDBM227599
PNG
(Penem 3)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2CCOCc2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3-/t12-/m1/s1
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150n/a 160n/an/an/an/a7.2n/a



Case Western Reserve University



Assay Description
Steady-state kinetics were performed on an Agilent 8453 diode array spectrophotometer (Palo Alto, CA) in 50 mM sodium phosphate buffer (pH 7.2) suppl...


J Biol Chem 289: 6152-64 (2014)


Article DOI: 10.1074/jbc.M113.533562
BindingDB Entry DOI: 10.7270/Q2CN72SC
More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
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150n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards AmpC beta-lactamase binding site from Escherichia coli


J Med Chem 45: 3222-34 (2002)


Article DOI: 10.1021/jm020002p
BindingDB Entry DOI: 10.7270/Q2CN737M
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase AmpC


(Escherichia coli)
BDBM50115620
PNG
(3-(2-Chloro-phenyl)-5-methyl-2,3-dihydro-isoxazole...)
Show SMILES Cc1onc(c1C(=O)NCB(O)O)-c1ccccc1Cl
Show InChI InChI=1S/C12H12BClN2O4/c1-7-10(12(17)15-6-13(18)19)11(16-20-7)8-4-2-3-5-9(8)14/h2-5,18-19H,6H2,1H3,(H,15,17)
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150n/an/an/an/an/an/a7.0n/a



Northwestern University



Assay Description
Enzyme inhibition assay using AmpC or TEM-1 from escherichia coli.


Chem Biol 8: 17-31 (2001)


Article DOI: 10.1016/S1074-5521(00)00052-1
BindingDB Entry DOI: 10.7270/Q2CC0Z3R
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191991
PNG
((2R)-2-(4-mercapto-2-(7-nitro-1H-indole-2-carboxam...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc2cccc([N+]([O-])=O)c2[nH]1
Show InChI InChI=1S/C22H22N4O6S/c27-20(25-17(22(29)30)11-13-5-2-1-3-6-13)15(9-10-33)24-21(28)16-12-14-7-4-8-18(26(31)32)19(14)23-16/h1-8,12,15,17,23,33H,9-11H2,(H,24,28)(H,25,27)(H,29,30)/t15?,17-/m1/s1
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150n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase L1


(Stenotrophomonas maltophilia)
BDBM50191982
PNG
((2R)-2-(4-mercapto-2-(2-(2-nitrophenyl)furan-5-car...)
Show SMILES OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1ccc(o1)-c1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C24H23N3O7S/c28-22(26-18(24(30)31)14-15-6-2-1-3-7-15)17(12-13-35)25-23(29)21-11-10-20(34-21)16-8-4-5-9-19(16)27(32)33/h1-11,17-18,35H,12-14H2,(H,25,29)(H,26,28)(H,30,31)/t17?,18-/m1/s1
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160n/an/an/an/an/an/an/an/a



University of Virginia

Curated by ChEMBL


Assay Description
Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase


Bioorg Med Chem Lett 16: 5169-75 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.001
BindingDB Entry DOI: 10.7270/Q2WQ03DJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50222458
PNG
(CHEMBL341708)
Show SMILES O=C(N1CCS1(=O)=O)c1ccccc1
Show InChI InChI=1S/C9H9NO3S/c11-9(8-4-2-1-3-5-8)10-6-7-14(10,12)13/h1-5H,6-7H2
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163n/an/an/an/an/an/a7.0n/a



The University of Huddersfield

Curated by ChEMBL


Assay Description
Inhibitor activity against Beta-lactamase, derived from the Gram negative bacteria Enterobacter cloacae at pH 7


Bioorg Med Chem Lett 13: 4489-92 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.082
More data for this
Ligand-Target Pair
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