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Compile Data Set for Download or QSAR

Found 22 hits from CNRS-CERCOA   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Beta-lactamase (TEM-1)


(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
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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800n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(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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800n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022785
PNG
(4-Methyl-3-(2-oxo-azetidin-1-yl)-benzoic acid | CH...)
Show SMILES Cc1ccc(cc1N1CCC1=O)C(O)=O
Show InChI InChI=1S/C11H11NO3/c1-7-2-3-8(11(14)15)6-9(7)12-5-4-10(12)13/h2-3,6H,4-5H2,1H3,(H,14,15)
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1.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50368614
PNG
(CHEMBL540392)
Show SMILES C[S+](Cc1ccc2NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)c1c2)c1ccccc1
Show InChI InChI=1S/C23H28N6O3S/c1-33(17-6-3-2-4-7-17)14-15-9-10-16-12-18(15)21(31)27-13-20(30)29-19(22(32)28-16)8-5-11-26-23(24)25/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H6-,24,25,26,27,28,29,30,31,32)/p+1
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1.20E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against bovine trypsin


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022788
PNG
((2S,5R,6R)-6-(3-(2-chlorophenyl)-5-methylisoxazole...)
Show SMILES Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl
Show InChI InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)/t13-,14+,17-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022787
PNG
((+)-3,3-Dimethyl-7-oxo-6-phenylacetylamino-4-thia-...)
Show SMILES CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Show InChI InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
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2.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022790
PNG
(1-Oxo-2,2a,3,4-tetrahydro-1H-azeto[1,2-a]quinoline...)
Show SMILES OC(=O)c1ccc2CCC3CC(=O)N3c2c1
Show InChI InChI=1S/C12H11NO3/c14-11-6-9-4-3-7-1-2-8(12(15)16)5-10(7)13(9)11/h1-2,5,9H,3-4,6H2,(H,15,16)
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2.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Trypsin II


(Bos taurus)
BDBM50047473
PNG
(CHEMBL38512 | N-[3-(11-Bromomethyl-3,6,9-trioxo-2,...)
Show SMILES NC(=N)NCCCC1NC(=O)CNC(=O)c2cc(NC1=O)ccc2CBr
Show InChI InChI=1S/C16H21BrN6O3/c17-7-9-3-4-10-6-11(9)14(25)21-8-13(24)23-12(15(26)22-10)2-1-5-20-16(18)19/h3-4,6,12H,1-2,5,7-8H2,(H,21,25)(H,22,26)(H,23,24)(H4,18,19,20)
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2.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against porcine trypsin


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022786
PNG
(3-(3-Fluoro-2-oxo-azetidin-1-yl)-4-methyl-benzoic ...)
Show SMILES Cc1ccc(cc1N1CC(F)C1=O)C(O)=O
Show InChI InChI=1S/C11H10FNO3/c1-6-2-3-7(11(15)16)4-9(6)13-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,15,16)
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2.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022789
PNG
(4-Fluoro-1-oxo-2,2a,3,4-tetrahydro-1H-azeto[1,2-a]...)
Show SMILES OC(=O)c1ccc2C(F)CC3CC(=O)N3c2c1
Show InChI InChI=1S/C12H10FNO3/c13-9-4-7-5-11(15)14(7)10-3-6(12(16)17)1-2-8(9)10/h1-3,7,9H,4-5H2,(H,16,17)
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3.90E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022794
PNG
(3-(3-Bromo-2-oxo-azetidin-1-yl)-4-methyl-benzoic a...)
Show SMILES Cc1ccc(cc1N1CC(Br)C1=O)C(O)=O
Show InChI InChI=1S/C11H10BrNO3/c1-6-2-3-7(11(15)16)4-9(6)13-5-8(12)10(13)14/h2-4,8H,5H2,1H3,(H,15,16)
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4.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50368615
PNG
(CHEMBL553244)
Show SMILES C[S+](C)Cc1ccc2NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)c1c2
Show InChI InChI=1S/C18H26N6O3S/c1-28(2)10-11-5-6-12-8-13(11)16(26)22-9-15(25)24-14(17(27)23-12)4-3-7-21-18(19)20/h5-6,8,14H,3-4,7,9-10H2,1-2H3,(H6-,19,20,21,22,23,24,25,26,27)/p+1
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4.10E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against Human urokinase


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022792
PNG
(4-Chloro-1-oxo-2,2a,3,4-tetrahydro-1H-azeto[1,2-a]...)
Show SMILES OC(=O)c1ccc2C(Cl)CC3CC(=O)N3c2c1
Show InChI InChI=1S/C12H10ClNO3/c13-9-4-7-5-11(15)14(7)10-3-6(12(16)17)1-2-8(9)10/h1-3,7,9H,4-5H2,(H,16,17)
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5.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50047473
PNG
(CHEMBL38512 | N-[3-(11-Bromomethyl-3,6,9-trioxo-2,...)
Show SMILES NC(=N)NCCCC1NC(=O)CNC(=O)c2cc(NC1=O)ccc2CBr
Show InChI InChI=1S/C16H21BrN6O3/c17-7-9-3-4-10-6-11(9)14(25)21-8-13(24)23-12(15(26)22-10)2-1-5-20-16(18)19/h3-4,6,12H,1-2,5,7-8H2,(H,21,25)(H,22,26)(H,23,24)(H4,18,19,20)
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5.50E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against bovine trypsin


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022795
PNG
(3-(3-Bromo-3-fluoro-2-oxo-azetidin-1-yl)-4-methyl-...)
Show SMILES Cc1ccc(cc1N1CC(F)(Br)C1=O)C(O)=O
Show InChI InChI=1S/C11H9BrFNO3/c1-6-2-3-7(9(15)16)4-8(6)14-5-11(12,13)10(14)17/h2-4H,5H2,1H3,(H,15,16)
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6.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50047476
PNG
(4-(4-Amino-butyl)-11-bromomethyl-2,5,8-triaza-bicy...)
Show SMILES NCCCCC1NC(=O)CNC(=O)c2cc(NC1=O)ccc2CBr
Show InChI InChI=1S/C16H21BrN4O3/c17-8-10-4-5-11-7-12(10)15(23)19-9-14(22)21-13(16(24)20-11)3-1-2-6-18/h4-5,7,13H,1-3,6,8-9,18H2,(H,19,23)(H,20,24)(H,21,22)
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8.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against bovine trypsin


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022793
PNG
(3-(3,3-Difluoro-2-oxo-azetidin-1-yl)-4-methyl-benz...)
Show SMILES Cc1ccc(cc1N1CC(F)(F)C1=O)C(O)=O
Show InChI InChI=1S/C11H9F2NO3/c1-6-2-3-7(9(15)16)4-8(6)14-5-11(12,13)10(14)17/h2-4H,5H2,1H3,(H,15,16)
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8.30E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
More data for this
Ligand-Target Pair
Trypsin


(Bos taurus (bovine))
BDBM50368613
PNG
(CHEMBL557221)
Show SMILES C[S+](Cc1ccc2NC(=O)C(CCCCN)NC(=O)CNC(=O)c1c2)c1ccccc1
Show InChI InChI=1S/C23H28N4O3S/c1-31(18-7-3-2-4-8-18)15-16-10-11-17-13-19(16)22(29)25-14-21(28)27-20(23(30)26-17)9-5-6-12-24/h2-4,7-8,10-11,13,20H,5-6,9,12,14-15,24H2,1H3,(H2-,25,26,27,28,29,30)/p+1
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8.70E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against bovine trypsin


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50368614
PNG
(CHEMBL540392)
Show SMILES C[S+](Cc1ccc2NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)c1c2)c1ccccc1
Show InChI InChI=1S/C23H28N6O3S/c1-33(17-6-3-2-4-7-17)14-15-9-10-16-12-18(15)21(31)27-13-20(30)29-19(22(32)28-16)8-5-11-26-23(24)25/h2-4,6-7,9-10,12,19H,5,8,11,13-14H2,1H3,(H6-,24,25,26,27,28,29,30,31,32)/p+1
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9.00E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against Human urokinase


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50047473
PNG
(CHEMBL38512 | N-[3-(11-Bromomethyl-3,6,9-trioxo-2,...)
Show SMILES NC(=N)NCCCC1NC(=O)CNC(=O)c2cc(NC1=O)ccc2CBr
Show InChI InChI=1S/C16H21BrN6O3/c17-7-9-3-4-10-6-11(9)14(25)21-8-13(24)23-12(15(26)22-10)2-1-5-20-16(18)19/h3-4,6,12H,1-2,5,7-8H2,(H,21,25)(H,22,26)(H,23,24)(H4,18,19,20)
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9.20E+4n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against Human urokinase


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair
Beta-lactamase (TEM-1)


(Escherichia coli)
BDBM50022791
PNG
(3-(3,3-Dibromo-2-oxo-azetidin-1-yl)-4-methyl-benzo...)
Show SMILES Cc1ccc(cc1N1CC(Br)(Br)C1=O)C(O)=O
Show InChI InChI=1S/C11H9Br2NO3/c1-6-2-3-7(9(15)16)4-8(6)14-5-11(12,13)10(14)17/h2-4H,5H2,1H3,(H,15,16)
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1.60E+5n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Inhibition constant (Ki) for TEM-1 beta-lactamase


J Med Chem 31: 370-4 (1988)


Article DOI: 10.1021/jm00397a018
BindingDB Entry DOI: 10.7270/Q21R6PHS
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Ligand-Target Pair
Urokinase-type plasminogen activator


(Homo sapiens (Human))
BDBM50368613
PNG
(CHEMBL557221)
Show SMILES C[S+](Cc1ccc2NC(=O)C(CCCCN)NC(=O)CNC(=O)c1c2)c1ccccc1
Show InChI InChI=1S/C23H28N4O3S/c1-31(18-7-3-2-4-8-18)15-16-10-11-17-13-19(16)22(29)25-14-21(28)27-20(23(30)26-17)9-5-6-12-24/h2-4,7-8,10-11,13,20H,5-6,9,12,14-15,24H2,1H3,(H2-,25,26,27,28,29,30)/p+1
PDB
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5.00E+5n/an/an/an/an/an/an/an/a



CNRS-CERCOA

Curated by ChEMBL


Assay Description
Apparent binding constant against Human urokinase


J Med Chem 36: 1539-47 (1993)


Article DOI: 10.1021/jm00063a004
BindingDB Entry DOI: 10.7270/Q29C6Z1H
More data for this
Ligand-Target Pair