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Articleid 50029640

Compile data set for download or QSAR
Found 22 hits of Enzyme Inhibition Constant Data   
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
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50213272
PNG
(CHEBI:6426 | Leupeptin)
Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r|
Show InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1
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Article
n/an/a 300n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286432
PNG
(1-(4-Hydroxy-2-methyl-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES Cc1cc(O)ccc1-n1cc(C(N)=O)c(=O)c2ccc(cc12)-c1ccncc1
Show InChI InChI=1S/C22H17N3O3/c1-13-10-16(26)3-5-19(13)25-12-18(22(23)28)21(27)17-4-2-15(11-20(17)25)14-6-8-24-9-7-14/h2-12,26H,1H3,(H2,23,28)
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n/an/a 500n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286434
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286434
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286442
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyrazol-1-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-n1cccn1
Show InChI InChI=1S/C19H13ClN4O3/c20-15-9-12(25)3-5-16(15)23-10-14(19(21)27)18(26)13-4-2-11(8-17(13)23)24-7-1-6-22-24/h1-10,25H,(H2,21,27)
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n/an/a 600n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286440
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-7-furan-3-yl-4-oxo-1...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccoc1
Show InChI InChI=1S/C20H13ClN2O4/c21-16-8-13(24)2-4-17(16)23-9-15(20(22)26)19(25)14-3-1-11(7-18(14)23)12-5-6-27-10-12/h1-10,24H,(H2,22,26)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286436
PNG
(1-(3-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)c(Cl)c2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14ClN3O3/c22-17-10-14(2-4-19(17)26)25-11-16(21(23)28)20(27)15-3-1-13(9-18(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286430
PNG
(1-(4-Hydroxy-phenyl)-4-oxo-7-pyridin-4-yl-1,4-dihy...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H15N3O3/c22-21(27)18-12-24(15-2-4-16(25)5-3-15)19-11-14(1-6-17(19)20(18)26)13-7-9-23-10-8-13/h1-12,25H,(H2,22,27)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286426
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-7-(3-chloro-pyridin-...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccncc1Cl
Show InChI InChI=1S/C21H13Cl2N3O3/c22-16-8-12(27)2-4-18(16)26-10-15(21(24)29)20(28)14-3-1-11(7-19(14)26)13-5-6-25-9-17(13)23/h1-10,27H,(H2,24,29)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286429
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridazin-3-...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1cccnn1
Show InChI InChI=1S/C20H13ClN4O3/c21-15-9-12(26)4-6-17(15)25-10-14(20(22)28)19(27)13-5-3-11(8-18(13)25)16-2-1-7-23-24-16/h1-10,26H,(H2,22,28)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286437
PNG
(1-(3-Fluoro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)c(F)c2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14FN3O3/c22-17-10-14(2-4-19(17)26)25-11-16(21(23)28)20(27)15-3-1-13(9-18(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286433
PNG
(1-(2-Fluoro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2F)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14FN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286435
PNG
(1-(3,4-Dihydroxy-phenyl)-4-oxo-7-pyridin-4-yl-1,4-...)
Show SMILES NC(=O)c1cn(-c2ccc(O)c(O)c2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H15N3O4/c22-21(28)16-11-24(14-2-4-18(25)19(26)10-14)17-9-13(1-3-15(17)20(16)27)12-5-7-23-8-6-12/h1-11,25-26H,(H2,22,28)
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n/an/a 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286439
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-3-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1cccnc1
Show InChI InChI=1S/C21H14ClN3O3/c22-17-9-14(26)4-6-18(17)25-11-16(21(23)28)20(27)15-5-3-12(8-19(15)25)13-2-1-7-24-10-13/h1-11,26H,(H2,23,28)
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286431
PNG
(1-(4-Hydroxy-phenyl)-4-oxo-7-pyridin-4-yl-1,4-dihy...)
Show SMILES OC(=O)c1cn(-c2ccc(O)cc2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14N2O4/c24-16-4-2-15(3-5-16)23-12-18(21(26)27)20(25)17-6-1-14(11-19(17)23)13-7-9-22-10-8-13/h1-12,24H,(H,26,27)
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286438
PNG
(1-(4-Hydroxy-2-trifluoromethyl-phenyl)-4-oxo-7-pyr...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2C(F)(F)F)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C22H14F3N3O3/c23-22(24,25)17-10-14(29)2-4-18(17)28-11-16(21(26)31)20(30)15-3-1-13(9-19(15)28)12-5-7-27-8-6-12/h1-11,29H,(H2,26,31)
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n/an/a 2.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50286434
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 2.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against cathepsin L


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50286434
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-4-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H14ClN3O3/c22-17-10-14(26)2-4-18(17)25-11-16(21(23)28)20(27)15-3-1-13(9-19(15)25)12-5-7-24-8-6-12/h1-11,26H,(H2,23,28)
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Cathepsin B


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286427
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-7-(2-fluoro-pyridin-...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccnc(F)c1
Show InChI InChI=1S/C21H13ClFN3O3/c22-16-9-13(27)2-4-17(16)26-10-15(21(24)29)20(28)14-3-1-11(7-18(14)26)12-5-6-25-19(23)8-12/h1-10,27H,(H2,24,29)
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n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))
BDBM50286428
PNG
(1-(2-Chloro-4-hydroxy-phenyl)-4-oxo-7-pyridin-2-yl...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(ccc2c1=O)-c1ccccn1
Show InChI InChI=1S/C21H14ClN3O3/c22-16-10-13(26)5-7-18(16)25-11-15(21(23)28)20(27)14-6-4-12(9-19(14)25)17-3-1-2-8-24-17/h1-11,26H,(H2,23,28)
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Article
n/an/a 3.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human erythrocyte Calpain 1


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50286430
PNG
(1-(4-Hydroxy-phenyl)-4-oxo-7-pyridin-4-yl-1,4-dihy...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H15N3O3/c22-21(27)18-12-24(15-2-4-16(25)5-3-15)19-11-14(1-6-17(19)20(18)26)13-7-9-23-10-8-13/h1-12,25H,(H2,22,27)
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Article
n/an/a 3.20E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Cathepsin B


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50286430
PNG
(1-(4-Hydroxy-phenyl)-4-oxo-7-pyridin-4-yl-1,4-dihy...)
Show SMILES NC(=O)c1cn(-c2ccc(O)cc2)c2cc(ccc2c1=O)-c1ccncc1
Show InChI InChI=1S/C21H15N3O3/c22-21(27)18-12-24(15-2-4-16(25)5-3-15)19-11-14(1-6-17(19)20(18)26)13-7-9-23-10-8-13/h1-12,25H,(H2,22,27)
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Article
n/an/a 3.70E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against cathepsin L


Bioorg Med Chem Lett 5: 387-392 (1995)


Article DOI: 10.1016/0960-894X(95)00041-Q
BindingDB Entry DOI: 10.7270/Q21G0M6W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%