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Compile Data Set for Download or QSAR

Found 504 hits Enz. Inhib. hit(s) with Target = 'Beta-lactamase AmpC'   
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)		BDBM466971
PNG
(2-fluoro-2-(((2S,5R)-3-methyl-7-oxo-2-((pyrazin-2-...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCc1cnccn1)C(=O)N2OC(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C15H16FN5O5/c1-8-4-10-7-20(15(25)21(10)26-12(16)14(23)24)11(8)13(22)19-6-9-5-17-2-3-18-9/h2-5,10-12H,6-7H2,1H3,(H,19,22)(H,23,24)/t10?,11-,12?/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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
In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases

J Med Chem 47: 3674-88 (2004)


Article DOI: 10.1021/jm049903j
BindingDB Entry DOI: 10.7270/Q2MK6CCT
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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)


Article DOI: 10.1021/jm049903j
BindingDB Entry DOI: 10.7270/Q2MK6CCT
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466985
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(pyrazi...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCc1cnccn1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C15H16FN5O5/c1-8-4-10-7-20(15(25)21(10)26-12(16)14(23)24)11(8)13(22)19-6-9-5-17-2-3-18-9/h2-5,10-12H,6-7H2,1H3,(H,19,22)(H,23,24)/t10?,11-,12+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466999
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(sulfa...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCNS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C11H16FN5O7S/c1-5-2-6-3-16(11(21)17(6)24-8(12)10(19)20)7(5)9(18)14-4-15-25(13,22)23/h2,6-8,15H,3-4H2,1H3,(H,14,18)(H,19,20)(H2,13,22,23)/t6?,7-,8+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466998
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-(acetamidomethylcarbam...)
Show SMILES CC(=O)NCNC(=O)[C@H]1N2C[C@@H](C=C1C)N(O[C@@H](F)C(O)=O)C2=O |r,c:12|
Show InChI InChI=1S/C13H17FN4O6/c1-6-3-8-4-17(9(6)11(20)16-5-15-7(2)19)13(23)18(8)24-10(14)12(21)22/h3,8-10H,4-5H2,1-2H3,(H,15,19)(H,16,20)(H,21,22)/t8?,9-,10+/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466979
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulf...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H17FN4O7S/c1-6-4-7-5-16(12(21)17(7)24-9(13)11(19)20)8(6)10(18)15-2-3-25(14,22)23/h4,7-9H,2-3,5H2,1H3,(H,15,18)(H,19,20)(H2,14,22,23)/t7?,8-,9+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466987
PNG
((2S)-2-[[(2S,5R)-2-[(3-amino-3-oxo-propyl)carbamoy...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCC(N)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H17FN4O6/c1-6-4-7-5-17(9(6)11(20)16-3-2-8(15)19)13(23)18(7)24-10(14)12(21)22/h4,7,9-10H,2-3,5H2,1H3,(H2,15,19)(H,16,20)(H,21,22)/t7?,9-,10+/m0/s1
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n/an/a 4.40n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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)


Article DOI: 10.1021/jm049903j
BindingDB Entry DOI: 10.7270/Q2MK6CCT
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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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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)


Article DOI: 10.1021/jm049903j
BindingDB Entry DOI: 10.7270/Q2MK6CCT
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466983
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-[2-(methanesulfonamido...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCNS(C)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H19FN4O7S/c1-7-5-8-6-17(13(22)18(8)25-10(14)12(20)21)9(7)11(19)15-3-4-16-26(2,23)24/h5,8-10,16H,3-4,6H2,1-2H3,(H,15,19)(H,20,21)/t8?,9-,10+/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:4|
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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |w:9.8,16.16,t:11|
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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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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466970
PNG
(2-(((2S,5R)-2-(2-acetylhydrazinecarbonyl)-3-methyl...)
Show SMILES CC(=O)NNC(=O)[C@H]1N2C[C@@H](C=C1C)N(OC(F)C(O)=O)C2=O |r,c:11|
Show InChI InChI=1S/C12H15FN4O6/c1-5-3-7-4-16(8(5)10(19)15-14-6(2)18)12(22)17(7)23-9(13)11(20)21/h3,7-9H,4H2,1-2H3,(H,14,18)(H,15,19)(H,20,21)/t7?,8-,9?/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466984
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxazol-2-ylm...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCc1ncco1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C14H15FN4O6/c1-7-4-8-6-18(14(23)19(8)25-11(15)13(21)22)10(7)12(20)17-5-9-16-2-3-24-9/h2-4,8,10-11H,5-6H2,1H3,(H,17,20)(H,21,22)/t8?,10-,11+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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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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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466989
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(5-o...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCC[C@@H]1CCC(=O)N1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C16H21FN4O6/c1-8-6-10-7-20(16(26)21(10)27-13(17)15(24)25)12(8)14(23)18-5-4-9-2-3-11(22)19-9/h6,9-10,12-13H,2-5,7H2,1H3,(H,18,23)(H,19,22)(H,24,25)/t9-,10?,12-,13+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466965
PNG
((2R)-{[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diaz...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2O[C@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5?,6-,7-/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466967
PNG
(US10800778, Example 8 | {[(2S,5R)-2-carbamoyl-3-me...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OC(F)(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H11F2N3O5/c1-4-2-5-3-14(6(4)7(13)16)9(19)15(5)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5?,6-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466996
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-(cyanomethylcarbamoyl)...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCC#N)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H13FN4O5/c1-6-4-7-5-16(8(6)10(18)15-3-2-14)12(21)17(7)22-9(13)11(19)20/h4,7-9H,3,5H2,1H3,(H,15,18)(H,19,20)/t7?,8-,9+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466991
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[2-(sul...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCNS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H18FN5O7S/c1-6-4-7-5-17(12(22)18(7)25-9(13)11(20)21)8(6)10(19)15-2-3-16-26(14,23)24/h4,7-9,16H,2-3,5H2,1H3,(H,15,19)(H,20,21)(H2,14,23,24)/t7?,8-,9+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
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 |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 15n/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)


Article DOI: 10.1021/jm980023c
BindingDB Entry DOI: 10.7270/Q2HT2NF0
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466997
PNG
((2S)-2-fluoro-2-[[(2S,5R)-2-(hydroxymethylcarbamoy...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCO)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C11H14FN3O6/c1-5-2-6-3-14(7(5)9(17)13-4-16)11(20)15(6)21-8(12)10(18)19/h2,6-8,16H,3-4H2,1H3,(H,13,17)(H,18,19)/t6?,7-,8+/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466966
PNG
(US10800778, Example 5 | {[(2S,5R)-2-carbamoyl-3-me...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2OC(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5?,6-,7?/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466974
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-3-cyclopropyl-7-oxo-1...)
Show SMILES NC(=O)[C@H]1N2C[C@@H](C=C1C1CC1)N(O[C@H](F)C(O)=O)C2=O |r,c:7|
Show InChI InChI=1S/C12H14FN3O5/c13-9(11(18)19)21-16-6-3-7(5-1-2-5)8(10(14)17)15(4-6)12(16)20/h3,5-6,8-9H,1-2,4H2,(H2,14,17)(H,18,19)/t6?,8-,9-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466990
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(3-sulf...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NCCCS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H19FN4O7S/c1-7-5-8-6-17(13(22)18(8)25-10(14)12(20)21)9(7)11(19)16-3-2-4-26(15,23)24/h5,8-10H,2-4,6H2,1H3,(H,16,19)(H,20,21)(H2,15,23,24)/t8?,9-,10+/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50067053
PNG
(CHEMBL127782 | Sodium; (1S,5R)-2-benzyloxycarbonyl...)
Show SMILES NC(=O)\C=C1/CN([C@H]2[C@@H]1N(C2=O)S([O-])(=O)=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C15H15N3O7S/c16-11(19)6-10-7-17(13-12(10)18(14(13)20)26(22,23)24)15(21)25-8-9-4-2-1-3-5-9/h1-6,12-13H,7-8H2,(H2,16,19)(H,22,23,24)/p-1/b10-6+/t12-,13+/m1/s1
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n/an/a 31n/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)


Article DOI: 10.1021/jm980023c
BindingDB Entry DOI: 10.7270/Q2HT2NF0
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50067066
PNG
(CHEMBL340707 | Sodium; (1S,4R,5S)-2-benzyloxycarbo...)
Show SMILES Cn1nnnc1S[C@@H]1CN([C@H]2[C@@H]1N(C2=O)S([O-])(=O)=O)C(=O)OCc1ccccc1
Show InChI InChI=1S/C15H16N6O6S2/c1-19-14(16-17-18-19)28-10-7-20(12-11(10)21(13(12)22)29(24,25)26)15(23)27-8-9-5-3-2-4-6-9/h2-6,10-12H,7-8H2,1H3,(H,24,25,26)/p-1/t10-,11-,12+/m1/s1
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n/an/a 35n/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)


Article DOI: 10.1021/jm980023c
BindingDB Entry DOI: 10.7270/Q2HT2NF0
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM467000
PNG
(2-(((2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabi...)
Show SMILES CC1=C[C@H](N2C[C@@H]1N(OC(F)(F)C(O)=O)C2=O)C(N)=O |r,t:1|
Show InChI InChI=1S/C10H11F2N3O5/c1-4-2-5(7(13)16)14-3-6(4)15(9(14)19)20-10(11,12)8(17)18/h2,5-6H,3H2,1H3,(H2,13,16)(H,17,18)/t5-,6?/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466981
PNG
((2S)-2-(((2S,5R)-2-((((S)-4,4-difluoropyrrolidin-2...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NOC[C@@H]1CC(F)(F)CN1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C15H19F3N4O6/c1-7-2-9-4-21(14(26)22(9)28-11(16)13(24)25)10(7)12(23)20-27-5-8-3-15(17,18)6-19-8/h2,8-11,19H,3-6H2,1H3,(H,20,23)(H,24,25)/t8-,9?,10-,11+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50114515
PNG
(CHEMBL416447 | Sodium; (R)-3-[(E)-3-(4-methyl-pipe...)
Show SMILES CN1CCN(CC1)C(=O)\C=C\C1=C(N2[C@@H](\C(=C/c3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O |t:12|
Show InChI InChI=1S/C21H22N4O6S/c1-23-8-10-24(11-9-23)17(26)6-5-14-13-32(30,31)20-16(12-15-4-2-3-7-22-15)19(27)25(20)18(14)21(28)29/h2-7,12,20H,8-11,13H2,1H3,(H,28,29)/p-1/b6-5+,16-12-/t20-/m1/s1
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n/an/a 53n/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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466988
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[(5-oxo...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NOC[C@@H]1CCC(=O)N1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C15H19FN4O7/c1-7-4-9-5-19(15(25)20(9)27-12(16)14(23)24)11(7)13(22)18-26-6-8-2-3-10(21)17-8/h4,8-9,11-12H,2-3,5-6H2,1H3,(H,17,21)(H,18,22)(H,23,24)/t8-,9?,11-,12+/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466982
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-2-(oxetan-3-ylc...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NC1COC1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C13H16FN3O6/c1-6-2-8-3-16(9(6)11(18)15-7-4-22-5-7)13(21)17(8)23-10(14)12(19)20/h2,7-10H,3-5H2,1H3,(H,15,18)(H,19,20)/t8?,9-,10+/m0/s1
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n/an/a 54n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076671
PNG
((4R,6S)-3-{(2R,3R)-2-[((S)-1-Carboxy-2-methyl-prop...)
Show SMILES CC(C)[C@H](NC[C@H]1OCC[C@H]1SC1=C(N2C([C@@H]([C@@H](C)O)C2=O)[C@H]1C)C(O)=O)C(O)=O |t:13|
Show InChI InChI=1S/C20H30N2O7S/c1-8(2)14(19(25)26)21-7-11-12(5-6-29-11)30-17-9(3)15-13(10(4)23)18(24)22(15)16(17)20(27)28/h8-15,21,23H,5-7H2,1-4H3,(H,25,26)(H,27,28)/t9-,10-,11-,12-,13-,14+,15?/m1/s1
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n/an/a 68n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against AmpC (class C) beta-lactamase

Bioorg Med Chem Lett 9: 991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TB163Q
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50114524
PNG
(CHEMBL47198 | Sodium; (R)-3-[(E)-2-(2-hydroxy-ethy...)
Show SMILES OCCNC(=O)\C=C\C1=C(N2[C@@H](\C(=C/c3ccccn3)C2=O)S(=O)(=O)C1)C([O-])=O |t:8|
Show InChI InChI=1S/C18H17N3O7S/c22-8-7-20-14(23)5-4-11-10-29(27,28)17-13(9-12-3-1-2-6-19-12)16(24)21(17)15(11)18(25)26/h1-6,9,17,22H,7-8,10H2,(H,20,23)(H,25,26)/p-1/b5-4+,13-9-/t17-/m1/s1
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n/an/a 70n/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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466964
PNG
((2S)-{[(2S,5R)-2-carbamoyl-3-methyl-7-oxo-1,6-diaz...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(N)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5-3-13(6(4)8(12)15)10(18)14(5)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5?,6-,7+/m0/s1
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Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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 |t:3|
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 72n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases

J Med Chem 47: 3674-88 (2004)


Article DOI: 10.1021/jm049903j
BindingDB Entry DOI: 10.7270/Q2MK6CCT
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50114513
PNG
(CHEMBL44813 | Sodium; (R)-5,5,8-trioxo-7-[1-pyridi...)
Show SMILES [O-]C(=O)C1=C(CS(=O)(=O)[C@H]2N1C(=O)\C2=C\c1ccccn1)\C=C\C(=O)NCC(F)(F)F |t:3|
Show InChI InChI=1S/C18H14F3N3O6S/c19-18(20,21)9-23-13(25)5-4-10-8-31(29,30)16-12(7-11-3-1-2-6-22-11)15(26)24(16)14(10)17(27)28/h1-7,16H,8-9H2,(H,23,25)(H,27,28)/p-1/b5-4+,12-7-/t16-/m1/s1
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n/an/a 78n/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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM178203
PNG
(US9120808, Example 34)
Show SMILES COC(=O)C1N2[C@@H](CC2=O)OC1=C(CC=Cc1ccccc1)C(O)=O |w:11.12,14.15|
Show InChI InChI=1S/C18H17NO6/c1-24-18(23)15-16(25-14-10-13(20)19(14)15)12(17(21)22)9-5-8-11-6-3-2-4-7-11/h2-8,14-15H,9-10H2,1H3,(H,21,22)/b8-5+,16-12-/t14-,15?/m1/s1
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US Patent
n/an/a 88.4n/an/an/an/a7.037



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...

US Patent US9120808 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BT5
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466975
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-3-cyclopropyl-7-oxo-1...)
Show SMILES NC(=O)[C@H]1N2C[C@@H](C=C1C1CC1)N(O[C@@H](F)C(O)=O)C2=O |r,c:7|
Show InChI InChI=1S/C12H14FN3O5/c13-9(11(18)19)21-16-6-3-7(5-1-2-5)8(10(14)17)15(4-6)12(16)20/h3,5-6,8-9H,1-2,4H2,(H2,14,17)(H,18,19)/t6?,8-,9+/m0/s1
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n/an/a 95n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50140673
PNG
((2S,5R,6S)-6-Mercaptomethyl-3,3-dimethyl-7-oxo-4-t...)
Show SMILES CC1(C)S[C@@H]2[C@H](CS)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C9H13NO3S2/c1-9(2)5(8(12)13)10-6(11)4(3-14)7(10)15-9/h4-5,7,14H,3H2,1-2H3,(H,12,13)/t4-,5+,7-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Southern Methodist University

Curated by ChEMBL


Assay Description
Beta-Lactamase inhibitory activity against representativeclass C (P99) serine enzyme

Bioorg Med Chem Lett 14: 1299-304 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.037
BindingDB Entry DOI: 10.7270/Q22Z14ZG
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50114506
PNG
(CHEMBL44278 | Sodium; (R)-3-[(E)-2-(4-hydroxy-phen...)
Show SMILES Oc1ccc(NC(=O)\C=C\C2=C(N3[C@@H](\C(=C/c4ccccn4)C3=O)S(=O)(=O)C2)C([O-])=O)cc1 |t:10|
Show InChI InChI=1S/C22H17N3O7S/c26-16-7-5-14(6-8-16)24-18(27)9-4-13-12-33(31,32)21-17(11-15-3-1-2-10-23-15)20(28)25(21)19(13)22(29)30/h1-11,21,26H,12H2,(H,24,27)(H,29,30)/p-1/b9-4+,17-11-/t21-/m1/s1
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n/an/a 110n/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)


BindingDB Entry DOI: 10.7270/Q2MC8ZB3
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076673
PNG
(CHEMBL175189 | Sodium; (2S,5R,6R)-6-((S)-1-hydroxy...)
Show SMILES C[C@H](O)[C@H]1[C@@H]2N([C@@H](C([O-])=O)C(C)(C)S2(=O)=O)C1=O
Show InChI InChI=1S/C10H15NO6S/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11/h4-6,8,12H,1-3H3,(H,14,15)/p-1/t4-,5+,6-,8+/m0/s1
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n/an/a 120n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against AmpC (class C) beta-lactamase

Bioorg Med Chem Lett 9: 991-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TB163Q
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM178165
PNG
(US9120808, Mixture of Example 43 and Example 44)
Show SMILES COC(=O)C1N2[C@@H](CC2=O)O\C1=C1/CC(CI)OC1=O |r|
Show InChI InChI=1S/C12H12INO6/c1-18-12(17)9-10(20-8-3-7(15)14(8)9)6-2-5(4-13)19-11(6)16/h5,8-9H,2-4H2,1H3/b10-6+/t5?,8-,9?/m1/s1
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n/an/a 126n/an/an/an/a7.037



NABRIVA THERAPEUTICS AG

US Patent


Assay Description
The inhibitory concentrations (IC50, [uM]) of the beta -lactamase inhibitors against purified TEM-1, SHV-1 and AmpC beta -lactamases are assessed by ...

US Patent US9120808 (2015)


BindingDB Entry DOI: 10.7270/Q2Q81BT5
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466986
PNG
((2S)-2-[[(2S,5R)-2-(cyclopropylmethoxycarbamoyl)-3...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NOCC1CC1)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C14H18FN3O6/c1-7-4-9-5-17(14(22)18(9)24-11(15)13(20)21)10(7)12(19)16-23-6-8-2-3-8/h4,8-11H,2-3,5-6H2,1H3,(H,16,19)(H,20,21)/t9?,10-,11+/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466978
PNG
((2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-(2-sulf...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1C(=O)NOCCS(N)(=O)=O)C(=O)N2O[C@@H](F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H17FN4O8S/c1-6-4-7-5-16(12(21)17(7)25-9(13)11(19)20)8(6)10(18)15-24-2-3-26(14,22)23/h4,7-9H,2-3,5H2,1H3,(H,15,18)(H,19,20)(H2,14,22,23)/t7?,8-,9+/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(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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n/an/a 150n/an/an/an/an/an/a



Northwestern University Medical School

Curated by ChEMBL


Assay Description
Compound was tested for its specificity against 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


(Escherichia coli)		BDBM466972
PNG
((2R)-2-(((2S,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-di...)
Show SMILES CC1=C[C@H](N2C[C@@H]1N(O[C@H](F)C(O)=O)C2=O)C(N)=O |r,t:1|
Show InChI InChI=1S/C10H12FN3O5/c1-4-2-5(8(12)15)13-3-6(4)14(10(13)18)19-7(11)9(16)17/h2,5-7H,3H2,1H3,(H2,12,15)(H,16,17)/t5-,6?,7-/m0/s1
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n/an/a 160n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM466977
PNG
(2-[[(2S,5R)-2-(5-carbamoyl-1,3,4-oxadiazol-2-yl)-3...)
Show SMILES CC1=C[C@@H]2CN([C@@H]1c1nnc(o1)C(N)=O)C(=O)N2OC(F)C(O)=O |r,t:1|
Show InChI InChI=1S/C12H12FN5O6/c1-4-2-5-3-17(12(22)18(5)24-7(13)11(20)21)6(4)9-15-16-10(23-9)8(14)19/h2,5-7H,3H2,1H3,(H2,14,19)(H,20,21)/t5?,6-,7?/m0/s1
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n/an/a 180n/an/an/an/an/an/a



Entasis Therapeutics Limited

US Patent


Assay Description
A buffer consisting of 0.1 M sodium phosphate (pH 7.0), 10 mM NaHCO3, and 0.005% Triton X-100 was used for all enzymes. The chromogenic substrate nit...

US Patent US10800778 (2020)


BindingDB Entry DOI: 10.7270/Q2DF6V9G
More data for this
Ligand-Target Pair
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