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Compile Data Set for Download or QSAR

Found 1165 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase'   
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


(Enterobacter cloacae)
BDBM50191379
PNG
((5R)(6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]-th...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CSCCn2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067048
PNG
(CHEMBL129651 | Sodium; (1S,5R)-2-[2-(4-methyl-4H-[...)
Show SMILES Cn1cnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C10H13N5O5S2/c1-13-5-11-12-10(13)21-4-7(16)14-3-2-6-8(14)9(17)15(6)22(18,19)20/h5-6,8H,2-4H2,1H3,(H,18,19,20)/p-1/t6-,8+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM50079694
PNG
(CHEMBL294608 | Sodium; (2S,3R)-3-methyl-4,4,7-trio...)
Show SMILES C[C@]1(COC(=O)Cc2ccccc2)[C@@H](N2C(\C(=C/c3ccccn3)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C22H20N2O7S/c1-22(13-31-17(25)11-14-7-3-2-4-8-14)18(21(27)28)24-19(26)16(20(24)32(22,29)30)12-15-9-5-6-10-23-15/h2-10,12,18,20H,11,13H2,1H3,(H,27,28)/p-1/b16-12-/t18-,20?,22-/m0/s1
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Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against serine Beta-lactamase derived from Staphylococcus aureus


Bioorg Med Chem Lett 9: 1997-2002 (1999)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067047
PNG
(CHEMBL341484 | Sodium; (1S,5R)-2-[2-(2,6-dimethyl-...)
Show SMILES Cc1nn(C)c(SCC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)nc1=O
Show InChI InChI=1S/C12H15N5O6S2/c1-6-10(19)13-12(15(2)14-6)24-5-8(18)16-4-3-7-9(16)11(20)17(7)25(21,22)23/h7,9H,3-5H2,1-2H3,(H,21,22,23)/p-1/t7-,9+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067046
PNG
(CHEMBL340423 | Sodium; (1S,5R)-2-benzyloxycarbonyl...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C13H14N2O6S/c16-12-11-10(15(12)22(18,19)20)6-7-14(11)13(17)21-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19,20)/p-1/t10-,11+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067052
PNG
(CHEMBL129226 | Sodium; (1S,5R)-2-[2-(1-methyl-1H-i...)
Show SMILES Cn1ccnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C11H14N4O5S2/c1-13-5-3-12-11(13)21-6-8(16)14-4-2-7-9(14)10(17)15(7)22(18,19)20/h3,5,7,9H,2,4,6H2,1H3,(H,18,19,20)/p-1/t7-,9+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067051
PNG
(CHEMBL130187 | Sodium; (1S,5R)-7-oxo-2-(4-ureido-p...)
Show SMILES NC(=O)Nc1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C13H15N5O6S/c14-12(20)15-7-1-3-8(4-2-7)16-13(21)17-6-5-9-10(17)11(19)18(9)25(22,23)24/h1-4,9-10H,5-6H2,(H,16,21)(H3,14,15,20)(H,22,23,24)/p-1/t9-,10+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067061
PNG
(CHEMBL341496 | Sodium; (1S,5R)-2-[2-(1-methyl-1H-t...)
Show SMILES Cn1nnnc1SCC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S([O-])(=O)=O
Show InChI InChI=1S/C9H12N6O5S2/c1-13-9(10-11-12-13)21-4-6(16)14-3-2-5-7(14)8(17)15(5)22(18,19)20/h5,7H,2-4H2,1H3,(H,18,19,20)/p-1/t5-,7+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067057
PNG
(CHEMBL340937 | Sodium; (1S,5R)-2-((E)-3-1H-imidazo...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)C=Cc1cnc[nH]1
Show InChI InChI=1S/C11H12N4O5S/c16-9(2-1-7-5-12-6-13-7)14-4-3-8-10(14)11(17)15(8)21(18,19)20/h1-2,5-6,8,10H,3-4H2,(H,12,13)(H,18,19,20)/p-1/t8-,10+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157689
PNG
((5R,6Z)-6-(imidazo[2,1-b][1,3]benzothiazol-2-ylmet...)
Show SMILES [Na]OC(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c(n1)sc1ccccc21
Show InChI InChI=1S/C16H9N3O3S2.Na/c20-13-9(14-19(13)11(7-23-14)15(21)22)5-8-6-18-10-3-1-2-4-12(10)24-16(18)17-8;/h1-7,14H,(H,21,22);/q;+1/p-1/b9-5-;/t14-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157688
PNG
((5R,6Z)-6-[(7-methylimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Cc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C17H11N3O3S2.Na/c1-8-2-3-11-13(4-8)25-17-18-9(6-19(11)17)5-10-14(21)20-12(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067064
PNG
(CHEMBL129090 | Sodium; (1S,5R)-7-oxo-2-((S)-2-oxo-...)
Show SMILES [O-]S(=O)(=O)N1[C@@H]2CCN([C@@H]2C1=O)C(=O)N[C@H]1CCNC1=O
Show InChI InChI=1S/C10H14N4O6S/c15-8-5(1-3-11-8)12-10(17)13-4-2-6-7(13)9(16)14(6)21(18,19)20/h5-7H,1-4H2,(H,11,15)(H,12,17)(H,18,19,20)/p-1/t5-,6+,7-/m0/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067063
PNG
(CHEMBL339600 | Sodium; (1S,5R)-2-(4-carbamoyl-phen...)
Show SMILES NC(=O)c1ccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)cc1
Show InChI InChI=1S/C13H14N4O6S/c14-11(18)7-1-3-8(4-2-7)15-13(20)16-6-5-9-10(16)12(19)17(9)24(21,22)23/h1-4,9-10H,5-6H2,(H2,14,18)(H,15,20)(H,21,22,23)/p-1/t9-,10+/m1/s1
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F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157694
PNG
((5R,6Z)-6-[(7-fluoroimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Fc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C16H8FN3O3S2.Na/c17-7-1-2-10-12(3-7)25-16-18-8(5-19(10)16)4-9-13(21)20-11(15(22)23)6-24-14(9)20;/h1-6,14H,(H,22,23);/q;+1/p-1/b9-4-;/t14-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191383
PNG
((5R),(6Z)-6-(5,6-dihydro-8H-imidazo[2,1-c]-[1,4]th...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2CCSCc2n1
Show InChI InChI=1S/C13H11N3O3S2/c17-11-8(12-16(11)9(5-21-12)13(18)19)3-7-4-15-1-2-20-6-10(15)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b8-3-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157691
PNG
((5R,6Z)-6-[(7-methoxyimidazo[2,1-b][1,3]-benzothia...)
Show SMILES COc1ccc2c(c1)sc1nc(\C=C3/[C@H]4SC=C(N4C3=O)C(=O)O[Na])cn21
Show InChI InChI=1S/C17H11N3O4S2.Na/c1-24-9-2-3-11-13(5-9)26-17-18-8(6-19(11)17)4-10-14(21)20-12(16(22)23)7-25-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-4-;/t15-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191390
PNG
((5R),(6Z)-6-(5,5-dioxo-4,5,6,7-tetrahydro-5'6-pyra...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CS(=O)(=O)CCn2n1
Show InChI InChI=1S/C13H11N3O5S2/c17-11-9(12-16(11)10(5-22-12)13(18)19)4-7-3-8-6-23(20,21)2-1-15(8)14-7/h3-5,12H,1-2,6H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50149466
PNG
(CHEMBL124416 | Sodium; (R)-6-[1-(5,6-dihydro-4H-py...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CCCn2n1
Show InChI InChI=1S/C13H11N3O3S/c17-11-9(12-16(11)10(6-20-12)13(18)19)5-7-4-8-2-1-3-15(8)14-7/h4-6,12H,1-3H2,(H,18,19)/p-1/b9-5-/t12-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157687
PNG
((5R,6Z)-6-[(5-methylimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES Cc1cccc2sc3nc(\C=C4/[C@H]5SC=C(N5C4=O)C(=O)O[Na])cn3c12
Show InChI InChI=1S/C17H11N3O3S2.Na/c1-8-3-2-4-12-13(8)19-6-9(18-17(19)25-12)5-10-14(21)20-11(16(22)23)7-24-15(10)20;/h2-7,15H,1H3,(H,22,23);/q;+1/p-1/b10-5-;/t15-;/m1./s1
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CTX-M-15


Antimicrob Agents Chemother 51: 3089-95 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50149467
PNG
((5R,6Z)-6-(6,7-dihydro-5H-cyclopenta-[d]imidazo[2,...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c3CCCc3sc2n1
Show InChI InChI=1S/C15H11N3O3S2/c19-12-8(13-18(12)10(6-22-13)14(20)21)4-7-5-17-9-2-1-3-11(9)23-15(17)16-7/h4-6,13H,1-3H2,(H,20,21)/p-1/b8-4-/t13-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50114512
PNG
(CHEMBL45136 | Sodium; (R)-3-bromo-5,5,8-trioxo-7-[...)
Show SMILES [O-]C(=O)C1=C(Br)CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1
Show InChI InChI=1S/C13H9BrN2O5S/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19/h1-5,12H,6H2,(H,18,19)/p-1/b8-5-/t12-/m1/s1
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n/an/a 2.90n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191386
PNG
((5R)(6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo-[1,5-...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CCCCn2n1
Show InChI InChI=1S/C14H13N3O3S/c18-12-10(13-17(12)11(7-21-13)14(19)20)6-8-5-9-3-1-2-4-16(9)15-8/h5-7,13H,1-4H2,(H,19,20)/p-1/b10-6-/t13-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50114505
PNG
(CHEMBL295625 | Sodium; (R)-3-chloro-5,5,8-trioxo-7...)
Show SMILES [O-]C(=O)C1=C(Cl)CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1
Show InChI InChI=1S/C13H9ClN2O5S/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19/h1-5,12H,6H2,(H,18,19)/p-1/b8-5-/t12-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191377
PNG
((5R),(6Z)-7-oxo-6-(4,5,6,7-tetrahydropyrazolo[1,5-...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CNCCn2n1
Show InChI InChI=1S/C13H12N4O3S/c18-11-9(12-17(11)10(6-21-12)13(19)20)4-7-3-8-5-14-1-2-16(8)15-7/h3-4,6,12,14H,1-2,5H2,(H,19,20)/p-1/b9-4-/t12-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50157693
PNG
((5R,6Z)-6-[(7-chloroimidazo[2,1-b][1,3]-benzothiaz...)
Show SMILES [Na]OC(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cn2c(n1)sc1cc(Cl)ccc21
Show InChI InChI=1S/C16H8ClN3O3S2.Na/c17-7-1-2-10-12(3-7)25-16-18-8(5-19(10)16)4-9-13(21)20-11(15(22)23)6-24-14(9)20;/h1-6,14H,(H,22,23);/q;+1/p-1/b9-4-;/t14-;/m1./s1
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n/an/a 3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 47: 6556-68 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50290040
PNG
(CHEMBL67925 | Potassium; (5R,6S)-3-tert-butyl-6-((...)
Show SMILES C[C@@H](O)[C@@H]1[C@@H]2N(C1=O)C(C([O-])=O)=C(C(C)(C)C)S2(=O)=O
Show InChI InChI=1S/C12H17NO6S/c1-5(14)6-9(15)13-7(11(16)17)8(12(2,3)4)20(18,19)10(6)13/h5-6,10,14H,1-4H3,(H,16,17)/p-1/t5-,6+,10-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for beta-lactamase inhibition activity of Enterobacter cloacae after 15 min of preincubation with the enzyme at 37 degree C


Bioorg Med Chem Lett 7: 2217-2222 (1997)

More data for this
Ligand-Target Pair
Beta-lactamase


(Staphylococcus aureus)
BDBM50079695
PNG
(CHEMBL294203 | sodium (2S,3R,5R,6Z)-3-[(acetyloxy)...)
Show SMILES CC(=O)OC[C@@]1(C)[C@@H](N2C(\C(=C/c3ccccn3)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C16H16N2O7S/c1-9(19)25-8-16(2)12(15(21)22)18-13(20)11(14(18)26(16,23)24)7-10-5-3-4-6-17-10/h3-7,12,14H,8H2,1-2H3,(H,21,22)/p-1/b11-7-/t12-,14?,16-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcus aureus


Bioorg Med Chem Lett 9: 1997-2002 (1999)

More data for this
Ligand-Target Pair
Beta-lactamase


(Bacillus clausii)
BDBM50053173
PNG
((2S,3S,5R)-3-Methyl-4,4,7-trioxo-3-[1,2,3]triazol-...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C10H12N4O5S/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19/h2-3,7-8H,4-5H2,1H3,(H,16,17)/t7-,8+,10+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



H�pital de Bic�tre

Curated by ChEMBL


Assay Description
Inhibition of Bacillus clausii NR beta-lactamase BCL1 expressed in Escherichia coli BL21 (DE3)


Antimicrob Agents Chemother 51: 4009-14 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50067058
PNG
(CHEMBL338157 | Sodium; (1S,5R)-2-(3-carbamoyl-phen...)
Show SMILES NC(=O)c1cccc(NC(=O)N2CC[C@@H]3[C@H]2C(=O)N3S([O-])(=O)=O)c1
Show InChI InChI=1S/C13H14N4O6S/c14-11(18)7-2-1-3-8(6-7)15-13(20)16-5-4-9-10(16)12(19)17(9)24(21,22)23/h1-3,6,9-10H,4-5H2,(H2,14,18)(H,15,20)(H,21,22,23)/p-1/t9-,10+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



F. Hoffmann-La Roche Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli TEM-3 Beta-lactamase


J Med Chem 41: 3961-71 (1998)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191389
PNG
(6-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-ylmethylene...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2CN(CCc2s1)c1cc2COCCc2s1
Show InChI InChI=1S/C21H18N2O4S3/c24-19-14(20-23(19)15(10-28-20)21(25)26)7-13-5-11-8-22(3-1-16(11)29-13)18-6-12-9-27-4-2-17(12)30-18/h5-7,10,20H,1-4,8-9H2,(H,25,26)/p-1/b14-7-/t20-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50114504
PNG
(CHEMBL45084 | Sodium; (R)-3-iodo-5,5,8-trioxo-7-[1...)
Show SMILES [O-]C(=O)C1=C(I)CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1
Show InChI InChI=1S/C13H9IN2O5S/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19/h1-5,12H,6H2,(H,18,19)/p-1/b8-5-/t12-/m1/s1
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n/an/a 4.70n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191378
PNG
(CHEMBL212163 | sodium (R,E)-6-((6,8-dihydro-5H-imi...)
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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n/an/a 5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
BDBM50347189
PNG
(CHEMBL1795572)
Show SMILES CO\N=C(\C(=O)NCP(O)(=O)Oc1ccc(C#N)c(F)c1)c1ccc(Cl)s1
Show InChI InChI=1S/C15H12ClFN3O5PS/c1-24-20-14(12-4-5-13(16)27-12)15(21)19-8-26(22,23)25-10-3-2-9(7-18)11(17)6-10/h2-6H,8H2,1H3,(H,19,21)(H,22,23)/b20-14+
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n/an/a 5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta lactamase AmpC


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

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191388
PNG
((5R)(6Z)-6-(6,7-5H-dihydropyrazolo[5,1-b]-oxazin-2...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2OCCCn2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)4-7-5-10-15(14-7)2-1-3-20-10/h4-6,12H,1-3H2,(H,18,19)/p-1/b8-4-/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50149468
PNG
(CHEMBL263746 | Sodium; (R)-6-[1-(5,6-dihydro-8H-im...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cnc2COCCn12
Show InChI InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-14-10-5-20-2-1-15(7)10/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b8-3-/t12-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50114514
PNG
(CHEMBL44932 | Sodium; (R)-3-[(E)-2-(2-guanidino-et...)
Show SMILES NC(=N)NCCNC(=O)C=CC1=C(N2[C@@H](C(=Cc3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O
Show InChI InChI=1S/C19H20N6O6S/c20-19(21)24-8-7-23-14(26)5-4-11-10-32(30,31)17-13(9-12-3-1-2-6-22-12)16(27)25(17)15(11)18(28)29/h1-6,9,17H,7-8,10H2,(H,23,26)(H,28,29)(H4,20,21,24)/p-1/t17-/m1/s1
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n/an/a 5.5n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191385
PNG
((5R,6Z)-6-(6,7-dihydro-4H-pyrazolo[5,1-c]-[1,4]oxa...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cc2COCCn2n1
Show InChI InChI=1S/C13H11N3O4S/c17-11-9(12-16(11)10(6-21-12)13(18)19)4-7-3-8-5-20-2-1-15(8)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/p-1/b9-4-/t12-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191380
PNG
(CHEMBL379440 | sodium (R,E)-7-oxo-6-((5,6,7,8-tetr...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C/c1cn2CCNCc2n1
Show InChI InChI=1S/C13H12N4O3S/c18-11-8(12-17(11)9(6-21-12)13(19)20)3-7-5-16-2-1-14-4-10(16)15-7/h3,5-6,12,14H,1-2,4H2,(H,19,20)/p-1/b8-3+/t12-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50149469
PNG
(CHEMBL331090 | Sodium; (R)-7-oxo-6-[1-(5,6,7,8-tet...)
Show SMILES [O-]C(=O)C1=CS[C@H]2N1C(=O)\C2=C\c1cnc2CNCCn12
Show InChI InChI=1S/C13H12N4O3S/c18-11-8(12-17(11)9(6-21-12)13(19)20)3-7-4-15-10-5-14-1-2-16(7)10/h3-4,6,12,14H,1-2,5H2,(H,19,20)/p-1/b8-3-/t12-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases


J Med Chem 47: 3674-88 (2004)

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50191387
PNG
((5R),(6Z)-6-(7-methyl-5,6,7,8-tetrahydroimidazo[1,...)
Show SMILES CN1CCn2cc(\C=C3/[C@H]4SC=C(N4C3=O)C([O-])=O)nc2C1
Show InChI InChI=1S/C14H14N4O3S/c1-16-2-3-17-5-8(15-11(17)6-16)4-9-12(19)18-10(14(20)21)7-22-13(9)18/h4-5,7,13H,2-3,6H2,1H3,(H,20,21)/p-1/b9-4-/t13-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of Enterobacter cloacae AmpC


J Med Chem 49: 4623-37 (2006)

More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
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 7.5n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta lactamase AmpC


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

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114518
PNG
(CHEMBL297805 | Sodium; (R)-3-methanesulfonyl-5,5,8...)
Show SMILES CS(=O)(=O)C1=C(N2[C@@H](\C(=C/c3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O
Show InChI InChI=1S/C14H12N2O7S2/c1-24(20,21)10-7-25(22,23)13-9(6-8-4-2-3-5-15-8)12(17)16(13)11(10)14(18)19/h2-6,13H,7H2,1H3,(H,18,19)/p-1/b9-6-/t13-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114514
PNG
(CHEMBL44932 | Sodium; (R)-3-[(E)-2-(2-guanidino-et...)
Show SMILES NC(=N)NCCNC(=O)C=CC1=C(N2[C@@H](C(=Cc3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O
Show InChI InChI=1S/C19H20N6O6S/c20-19(21)24-8-7-23-14(26)5-4-11-10-32(30,31)17-13(9-12-3-1-2-6-22-12)16(27)25(17)15(11)18(28)29/h1-6,9,17H,7-8,10H2,(H,23,26)(H,28,29)(H4,20,21,24)/p-1/t17-/m1/s1
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n/an/a 8.30n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)
BDBM50021959
PNG
(CHEMBL777 | MM 14151 | US9120808, Clavulanic acid ...)
Show SMILES OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
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 9n/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli CTX-M-15


Antimicrob Agents Chemother 51: 3089-95 (2007)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114516
PNG
(CHEMBL295322 | Sodium; (R)-3-benzenesulfonyl-5,5,8...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C19H14N2O7S2/c22-17-14(10-12-6-4-5-9-20-12)18-21(17)16(19(23)24)15(11-29(18,25)26)30(27,28)13-7-2-1-3-8-13/h1-10,18H,11H2,(H,23,24)/p-1/b14-10-/t18-/m1/s1
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n/an/a 9.40n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase


(Pseudomonas aeruginosa (PAO1))
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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n/an/a 9.60n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Pseudomonas aeruginosa beta lactamase AmpC


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

More data for this
Ligand-Target Pair
Beta-lactamase


(Enterobacter cloacae)
BDBM50114503
PNG
(CHEMBL46478 | Sodium; (R)-3-fluoro-5,5,8-trioxo-7-...)
Show SMILES [O-]C(=O)C1=C(F)CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1
Show InChI InChI=1S/C13H9FN2O5S/c14-9-6-22(20,21)12-8(5-7-3-1-2-4-15-7)11(17)16(12)10(9)13(18)19/h1-5,12H,6H2,(H,18,19)/p-1/b8-5-/t12-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against Class C beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
Beta-lactamase AmpC


(Escherichia coli)
BDBM50114521
PNG
(CHEMBL42528 | Sodium; (R)-5,5,8-trioxo-3-phenylsul...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1)Sc1ccccc1
Show InChI InChI=1S/C19H14N2O5S2/c22-17-14(10-12-6-4-5-9-20-12)18-21(17)16(19(23)24)15(11-28(18,25)26)27-13-7-2-1-3-8-13/h1-10,18H,11H2,(H,23,24)/p-1/b14-10-/t18-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Inhibitory activity against class A TEM-1 beta-lactamase


Bioorg Med Chem Lett 12: 1663-6 (2002)

More data for this
Ligand-Target Pair
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