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Compile Data Set for Download or QSAR

Found 110 hits with Last Name = 'francisco' and Initial = 'gd'   
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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50047247
PNG
(1,3-Dibutyl-7-(2-oxo-propyl)-3,7-dihydro-purine-2,...)
Show SMILES CCCCn1c2ncn(CC(C)=O)c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
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n/an/a 0.170n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473208
PNG
(CHEMBL20531)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(=O)(=O)c1ccc(OC)c(OC)c1
Show InChI InChI=1S/C21H28N4O6S/c1-5-7-11-23-19-18(20(26)24(21(23)27)12-8-6-2)25(14-22-19)32(28,29)15-9-10-16(30-3)17(13-15)31-4/h9-10,13-14H,5-8,11-12H2,1-4H3
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n/an/a 1.20n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473209
PNG
(CHEMBL20958)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(=O)(=O)c1ccccc1C(=O)OC
Show InChI InChI=1S/C21H26N4O6S/c1-4-6-12-23-18-17(19(26)24(21(23)28)13-7-5-2)25(14-22-18)32(29,30)16-11-9-8-10-15(16)20(27)31-3/h8-11,14H,4-7,12-13H2,1-3H3
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n/an/a 1.30n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473206
PNG
(CHEMBL20951)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(=O)(=O)Cc1ccccc1
Show InChI InChI=1S/C20H26N4O4S/c1-3-5-12-22-18-17(19(25)23(20(22)26)13-6-4-2)24(15-21-18)29(27,28)14-16-10-8-7-9-11-16/h7-11,15H,3-6,12-14H2,1-2H3
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n/an/a 3.20n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473212
PNG
(CHEMBL418740)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(=O)(=O)CCCCl
Show InChI InChI=1S/C16H25ClN4O4S/c1-3-5-9-19-14-13(15(22)20(16(19)23)10-6-4-2)21(12-18-14)26(24,25)11-7-8-17/h12H,3-11H2,1-2H3
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n/an/a 4.10n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473211
PNG
(CHEMBL282923)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(=O)(=O)c1c(C)cc(C)cc1C
Show InChI InChI=1S/C22H30N4O4S/c1-6-8-10-24-20-18(21(27)25(22(24)28)11-9-7-2)26(14-23-20)31(29,30)19-16(4)12-15(3)13-17(19)5/h12-14H,6-11H2,1-5H3
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n/an/a 6n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50076683
PNG
(CHEMBL6533 | Sodium; (2S,3S,5R,6R)-6-hydroxymethyl...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H14N4O6S/c1-11(5-14-3-2-12-13-14)7(10(18)19)15-8(17)6(4-16)9(15)22(11,20)21/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19)/p-1/t6-,7+,9-,11+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50076678
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) 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 TEM


(Escherichia coli)		BDBM50076681
PNG
(CHEMBL6469 | Sodium; (2S,3S,5R,6R)-3-((Z)-2-cyano-...)
Show SMILES C[C@]1(\C=C/C#N)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2-/t6-,7+,9-,11+/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473210
PNG
(CHEMBL20822)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(=O)(=O)c1cc(C)c(Cl)cc1C
Show InChI InChI=1S/C21H27ClN4O4S/c1-5-7-9-24-19-18(20(27)25(21(24)28)10-8-6-2)26(13-23-19)31(29,30)17-12-14(3)16(22)11-15(17)4/h11-13H,5-10H2,1-4H3
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n/an/a 23n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473207
PNG
(CHEMBL418371)
Show SMILES CCCCn1c2ncn(c2c(=O)n(CCCC)c1=O)S(C)(=O)=O
Show InChI InChI=1S/C14H22N4O4S/c1-4-6-8-16-12-11(18(10-15-12)23(3,21)22)13(19)17(14(16)20)9-7-5-2/h10H,4-9H2,1-3H3
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n/an/a 25n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Concentration at which 50% of the activity of the Phosphodiesterase 4 from Human U937 cells is inhibited

J Med Chem 43: 1223-33 (2000)


Article DOI: 10.1021/jm990558l
BindingDB Entry DOI: 10.7270/Q2NK3HRK
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50403733
PNG
(CHEMBL1206880 | CL-191121)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CN)=C(N2C1=O)C(O)=O |c:16|
Show InChI InChI=1S/C15H22N2O5S/c1-6-11-10(7(2)18)14(19)17(11)12(15(20)21)13(6)23-9-3-4-22-8(9)5-16/h6-11,18H,3-5,16H2,1-2H3,(H,20,21)/t6-,7-,8-,9-,10-,11-/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) 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 TEM


(Escherichia coli)		BDBM50076680
PNG
(CHEMBL6461 | Ro-48-1220 | Sodium; (2S,3R,5R)-3-((Z...)
Show SMILES C[C@]1(\C=C\C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/p-1/b3-2+/t7-,8+,10+/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50157692
PNG
(CHEMBL1439 | CL-307579 | Sodium; (2S,3S,5R)-3-meth...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O[Na] |r|
Show InChI InChI=1S/C10H12N4O5S.Na/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);/q;+1/p-1/t7-,8+,10+;/m1./s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50157692
PNG
(CHEMBL1439 | CL-307579 | Sodium; (2S,3S,5R)-3-meth...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(=O)O[Na] |r|
Show InChI InChI=1S/C10H12N4O5S.Na/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);/q;+1/p-1/t7-,8+,10+;/m1./s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) 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 TEM


(Escherichia coli)		BDBM50076682
PNG
(CHEMBL6678 | Sodium; (2S,3S,5R,6R)-6-hydroxymethyl...)
Show SMILES CO\N=C\[C@@]1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H14N2O7S/c1-10(4-11-19-2)6(9(15)16)12-7(14)5(3-13)8(12)20(10,17)18/h4-6,8,13H,3H2,1-2H3,(H,15,16)/p-1/b11-4+/t5-,6+,8-,10+/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
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 TEM


(Escherichia coli)		BDBM50076679
PNG
(CHEMBL269471 | Sodium; (2S,3S,5R,6R)-3-((E)-2-cyan...)
Show SMILES C[C@]1(\C=C\C#N)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2+/t6-,7+,9-,11+/m1/s1
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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(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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Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) 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)		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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50047247
PNG
(1,3-Dibutyl-7-(2-oxo-propyl)-3,7-dihydro-purine-2,...)
Show SMILES CCCCn1c2ncn(CC(C)=O)c2c(=O)n(CCCC)c1=O
Show InChI InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3
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n/an/a 170n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4 (PDE4)

J Med Chem 45: 2342-5 (2002)


Article DOI: 10.1021/jm010554s
BindingDB Entry DOI: 10.7270/Q2CZ39W6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50403733
PNG
(CHEMBL1206880 | CL-191121)
Show SMILES C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(S[C@@H]3CCO[C@@H]3CN)=C(N2C1=O)C(O)=O |c:16|
Show InChI InChI=1S/C15H22N2O5S/c1-6-11-10(7(2)18)14(19)17(11)12(15(20)21)13(6)23-9-3-4-22-8(9)5-16/h6-11,18H,3-5,16H2,1-2H3,(H,20,21)/t6-,7-,8-,9-,10-,11-/m1/s1
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n/an/a 180n/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)		BDBM50076681
PNG
(CHEMBL6469 | Sodium; (2S,3S,5R,6R)-3-((Z)-2-cyano-...)
Show SMILES C[C@]1(\C=C/C#N)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2-/t6-,7+,9-,11+/m1/s1
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n/an/a 270n/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: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076679
PNG
(CHEMBL269471 | Sodium; (2S,3S,5R,6R)-3-((E)-2-cyan...)
Show SMILES C[C@]1(\C=C\C#N)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H12N2O6S/c1-11(3-2-4-12)7(10(16)17)13-8(15)6(5-14)9(13)20(11,18)19/h2-3,6-7,9,14H,5H2,1H3,(H,16,17)/p-1/b3-2+/t6-,7+,9-,11+/m1/s1
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n/an/a 280n/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: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076682
PNG
(CHEMBL6678 | Sodium; (2S,3S,5R,6R)-6-hydroxymethyl...)
Show SMILES CO\N=C\[C@@]1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H14N2O7S/c1-10(4-11-19-2)6(9(15)16)12-7(14)5(3-13)8(12)20(10,17)18/h4-6,8,13H,3H2,1-2H3,(H,15,16)/p-1/b11-4+/t5-,6+,8-,10+/m1/s1
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n/an/a 280n/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: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076683
PNG
(CHEMBL6533 | Sodium; (2S,3S,5R,6R)-6-hydroxymethyl...)
Show SMILES C[C@]1(Cn2ccnn2)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C11H14N4O6S/c1-11(5-14-3-2-12-13-14)7(10(18)19)15-8(17)6(4-16)9(15)22(11,20)21/h2-3,6-7,9,16H,4-5H2,1H3,(H,18,19)/p-1/t6-,7+,9-,11+/m1/s1
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n/an/a 360n/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: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076680
PNG
(CHEMBL6461 | Ro-48-1220 | Sodium; (2S,3R,5R)-3-((Z...)
Show SMILES C[C@]1(\C=C\C#N)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C([O-])=O
Show InChI InChI=1S/C10H10N2O5S/c1-10(3-2-4-11)8(9(14)15)12-6(13)5-7(12)18(10,16)17/h2-3,7-8H,5H2,1H3,(H,14,15)/p-1/b3-2+/t7-,8+,10+/m1/s1
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n/an/a 1.13E+3n/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: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076678
PNG
((2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5+,7-/m1/s1
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n/an/a 1.16E+3n/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 TEM


(Escherichia coli)		BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

Bioorg Med Chem Lett 9: 997-1002 (1999)


BindingDB Entry DOI: 10.7270/Q2PK0FBJ
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50021954
PNG
((2S,5R)-3,3-Dimethyl-4,4,7-trioxo-4lambda*6*-thia-...)
Show SMILES CC1(C)[C@@H](N2[C@@H](CC2=O)S1(=O)=O)C(O)=O |r|
Show InChI InChI=1S/C8H11NO5S/c1-8(2)6(7(11)12)9-4(10)3-5(9)15(8,13)14/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) 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)		BDBM50076674
PNG
(CHEMBL177772 | Sodium; (2S,5R,6S)-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 1.60E+3n/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
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473687
PNG
(CHEMBL76024)
Show SMILES CCCCn1c2nn(cc2c(=O)n(CCCC)c1=O)S(=O)(=O)CCCCl
Show InChI InChI=1S/C16H25ClN4O4S/c1-3-5-9-19-14-13(15(22)20(16(19)23)10-6-4-2)12-21(18-14)26(24,25)11-7-8-17/h12H,3-11H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4 (PDE4)

J Med Chem 45: 2342-5 (2002)


Article DOI: 10.1021/jm010554s
BindingDB Entry DOI: 10.7270/Q2CZ39W6
More data for this
Ligand-Target Pair
cAMP-specific 3',5'-cyclic phosphodiesterase 4A/4B/4C/4D


(Homo sapiens (Human))		BDBM50473688
PNG
(CHEMBL77858)
Show SMILES CCCCn1c2cn(nc2c(=O)n(CCCC)c1=O)S(=O)(=O)CCCCl
Show InChI InChI=1S/C16H25ClN4O4S/c1-3-5-9-19-13-12-21(26(24,25)11-7-8-17)18-14(13)15(22)20(16(19)23)10-6-4-2/h12H,3-11H2,1-2H3
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n/an/a 4.90E+3n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of phosphodiesterase 4 (PDE4)

J Med Chem 45: 2342-5 (2002)


Article DOI: 10.1021/jm010554s
BindingDB Entry DOI: 10.7270/Q2CZ39W6
More data for this
Ligand-Target Pair
Beta-lactamase


(Escherichia coli)		BDBM50076672
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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n/an/a 5.80E+3n/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 TEM


(Escherichia coli)		BDBM50076672
PNG
((2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trio...)
Show SMILES CC1(C)[C@@H](N2[C@@H]([C@@H](CO)C2=O)S1(=O)=O)C(O)=O
Show InChI InChI=1S/C9H13NO6S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)17(9,15)16/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4-,5-,7+/m0/s1
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n/an/a 8.00E+3n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) 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)		BDBM50076677
PNG
(CHEMBL177912 | Sodium; (2S,5R,6S)-6-((R)-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-/m1/s1
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n/an/a 1.02E+4n/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
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221037
PNG
(CHEMBL87262)
Show SMILES Oc1c2SCCc2nn1-c1ccc(Br)cc1
Show InChI InChI=1S/C11H9BrN2OS/c12-7-1-3-8(4-2-7)14-11(15)10-9(13-14)5-6-16-10/h1-4,15H,5-6H2
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n/an/a 1.21E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221030
PNG
(CHEMBL313078)
Show SMILES Oc1c2SCCc2nn1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O3S/c15-11-10-9(5-6-18-10)12-13(11)7-1-3-8(4-2-7)14(16)17/h1-4,15H,5-6H2
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n/an/a 2.12E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221032
PNG
(CHEMBL86526)
Show SMILES Oc1c2SCCc2nn1-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O3S/c15-11-10-9(4-5-18-10)12-13(11)7-2-1-3-8(6-7)14(16)17/h1-3,6,15H,4-5H2
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n/an/a 2.35E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Staphylococcus aureus (Firmicutes))		BDBM50221038
PNG
(CHEMBL87521)
Show SMILES Oc1c2SCCc2nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2N2OS/c12-7-2-1-6(5-8(7)13)15-11(16)10-9(14-15)3-4-17-10/h1-2,5,16H,3-4H2
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n/an/a 2.43E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanine synthetase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221018
PNG
(CHEMBL85772)
Show SMILES Oc1c2SCCc2nn1-c1ccc(Cl)cc1
Show InChI InChI=1S/C11H9ClN2OS/c12-7-1-3-8(4-2-7)14-11(15)10-9(13-14)5-6-16-10/h1-4,15H,5-6H2
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n/an/a 2.80E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Staphylococcus aureus (Firmicutes))		BDBM50221037
PNG
(CHEMBL87262)
Show SMILES Oc1c2SCCc2nn1-c1ccc(Br)cc1
Show InChI InChI=1S/C11H9BrN2OS/c12-7-1-3-8(4-2-7)14-11(15)10-9(13-14)5-6-16-10/h1-4,15H,5-6H2
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n/an/a 3.02E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
Beta-lactamase TEM


(Escherichia coli)		BDBM50076675
PNG
(CHEMBL265722 | Sodium; (2S,5R,6R)-6-hydroxymethyl-...)
Show SMILES CC1(C)S[C@@H]2[C@H](CO)C(=O)N2[C@H]1C([O-])=O
Show InChI InChI=1S/C9H13NO4S/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9/h4-5,7,11H,3H2,1-2H3,(H,13,14)/p-1/t4-,5+,7-/m1/s1
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n/an/a 3.10E+4n/an/an/an/an/an/a



Wyeth-Ayerst Research

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against TEM-1 (class A) beta-lactamase

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


BindingDB Entry DOI: 10.7270/Q2TB163Q
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Staphylococcus aureus (Firmicutes))		BDBM50221022
PNG
(CHEMBL86525)
Show SMILES Oc1c2SCCc2nn1-c1cccc(Cl)c1
Show InChI InChI=1S/C11H9ClN2OS/c12-7-2-1-3-8(6-7)14-11(15)10-9(13-14)4-5-16-10/h1-3,6,15H,4-5H2
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n/an/a 3.28E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221025
PNG
(CHEMBL83021)
Show SMILES Oc1c2SC(Cc2nn1-c1ccc(Cl)cc1)c1ccccc1
Show InChI InChI=1S/C17H13ClN2OS/c18-12-6-8-13(9-7-12)20-17(21)16-14(19-20)10-15(22-16)11-4-2-1-3-5-11/h1-9,15,21H,10H2
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n/an/a 3.34E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Staphylococcus aureus (Firmicutes))		BDBM50221032
PNG
(CHEMBL86526)
Show SMILES Oc1c2SCCc2nn1-c1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O3S/c15-11-10-9(4-5-18-10)12-13(11)7-2-1-3-8(6-7)14(16)17/h1-3,6,15H,4-5H2
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n/an/a 3.45E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramoylalanine--D-glutamate ligase


(Staphylococcus aureus (Firmicutes))		BDBM50221030
PNG
(CHEMBL313078)
Show SMILES Oc1c2SCCc2nn1-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C11H9N3O3S/c15-11-10-9(5-6-18-10)12-13(11)7-1-3-8(4-2-7)14(16)17/h1-4,15H,5-6H2
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n/an/a 3.60E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylmuramate--L-alanine ligase


(Staphylococcus aureus (Firmicutes))		BDBM50221037
PNG
(CHEMBL87262)
Show SMILES Oc1c2SCCc2nn1-c1ccc(Br)cc1
Show InChI InChI=1S/C11H9BrN2OS/c12-7-1-3-8(4-2-7)14-11(15)10-9(13-14)5-6-16-10/h1-4,15H,5-6H2
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n/an/a 3.70E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramoyl-L-alanine synthetase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221038
PNG
(CHEMBL87521)
Show SMILES Oc1c2SCCc2nn1-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C11H8Cl2N2OS/c12-7-2-1-6(5-8(7)13)15-11(16)10-9(14-15)3-4-17-10/h1-2,5,16H,3-4H2
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n/an/a 3.83E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
UDP-N-acetylenolpyruvoylglucosamine reductase


(Staphylococcus aureus (Firmicutes))		BDBM50221020
PNG
(CHEMBL87126)
Show SMILES Oc1c2SCCc2nn1-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C12H9F3N2OS/c13-12(14,15)7-1-3-8(4-2-7)17-11(18)10-9(16-17)5-6-19-10/h1-4,18H,5-6H2
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n/an/a 3.84E+4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Staphylococcus aureus UDP-N-acetylmuramate dehydrogenase

Bioorg Med Chem Lett 13: 2591-4 (2003)


BindingDB Entry DOI: 10.7270/Q20P126D
More data for this
Ligand-Target Pair
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