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Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50029641   
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/small subunit 1


(Homo sapiens (Human))
BDBM50286446
PNG
(CHEMBL341222 | {(S)-1-[(S)-1-(4-Hydroxy-benzyl)-2-...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C=O
Show InChI InChI=1S/C23H28N2O5/c1-16(2)12-21(25-23(29)30-15-18-6-4-3-5-7-18)22(28)24-19(14-26)13-17-8-10-20(27)11-9-17/h3-11,14,16,19,21,27H,12-13,15H2,1-2H3,(H,24,28)(H,25,29)/t19-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286452
PNG
(CHEMBL340020 | {(S)-1-[(S)-1-(4-Hydroxy-benzyl)-2-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C=O
Show InChI InChI=1S/C22H26N2O5/c1-15(2)20(24-22(28)29-14-17-6-4-3-5-7-17)21(27)23-18(13-25)12-16-8-10-19(26)11-9-16/h3-11,13,15,18,20,26H,12,14H2,1-2H3,(H,23,27)(H,24,28)/t18-,20-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286449
PNG
(CHEMBL338859 | {(S)-1-[(S)-1-(4-Methoxy-benzyl)-2-...)
Show SMILES COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)C=O)cc1
Show InChI InChI=1S/C23H28N2O5/c1-16(2)21(25-23(28)30-15-18-7-5-4-6-8-18)22(27)24-19(14-26)13-17-9-11-20(29-3)12-10-17/h4-12,14,16,19,21H,13,15H2,1-3H3,(H,24,27)(H,25,28)/t19-,21-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50137397
PNG
(CHEMBL341014 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H28N2O4/c1-17(2)13-21(25-23(28)29-16-19-11-7-4-8-12-19)22(27)24-20(15-26)14-18-9-5-3-6-10-18/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50014577
PNG
(CHEMBL286722 | MDL-2170 | Z-Val-Phe-H | [(S)-1-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50073850
PNG
((S)-2-((S)-2-Benzyloxycarbonylamino-3-methyl-butyr...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O |r|
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19?,20-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286453
PNG
(CHEMBL419423 | {(S)-1-[(S)-1-(4-Hydroxy-benzyl)-2-...)
Show SMILES CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C=O
Show InChI InChI=1S/C23H28N2O5/c1-3-16(2)21(25-23(29)30-15-18-7-5-4-6-8-18)22(28)24-19(14-26)13-17-9-11-20(27)12-10-17/h4-12,14,16,19,21,27H,3,13,15H2,1-2H3,(H,24,28)(H,25,29)/t16?,19-,21-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286444
PNG
(CHEMBL339000 | [(S)-1-((S)-1-Formyl-3-phenyl-propy...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C=O
Show InChI InChI=1S/C23H28N2O4/c1-17(2)21(25-23(28)29-16-19-11-7-4-8-12-19)22(27)24-20(15-26)14-13-18-9-5-3-6-10-18/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,24,27)(H,25,28)/t20-,21-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286445
PNG
(CHEMBL127613 | [((S)-1-Benzyl-2-oxo-ethylcarbamoyl...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H24N2O4/c28-17-22(16-19-10-4-1-5-11-19)26-24(29)23(21-14-8-3-9-15-21)27-25(30)31-18-20-12-6-2-7-13-20/h1-15,17,22-23H,16,18H2,(H,26,29)(H,27,30)/t22-,23?/m0/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286455
PNG
(CHEMBL128775 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C24H30N2O4/c1-24(2,3)15-21(26-23(29)30-17-19-12-8-5-9-13-19)22(28)25-20(16-27)14-18-10-6-4-7-11-18/h4-13,16,20-21H,14-15,17H2,1-3H3,(H,25,28)(H,26,29)/t20-,21-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286454
PNG
(CHEMBL129657 | [(S)-1-((S)-1-Formyl-2-naphthalen-1...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C=O
Show InChI InChI=1S/C26H28N2O4/c1-18(2)24(28-26(31)32-17-19-9-4-3-5-10-19)25(30)27-22(16-29)15-21-13-8-12-20-11-6-7-14-23(20)21/h3-14,16,18,22,24H,15,17H2,1-2H3,(H,27,30)(H,28,31)/t22-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286443
PNG
(CHEMBL128776 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C20H22N2O4/c1-15(21-20(25)26-14-17-10-6-3-7-11-17)19(24)22-18(13-23)12-16-8-4-2-5-9-16/h2-11,13,15,18H,12,14H2,1H3,(H,21,25)(H,22,24)/t15-,18-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286456
PNG
(CHEMBL129458 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C27H28N2O4/c30-19-24(18-22-12-6-2-7-13-22)28-26(31)25(17-16-21-10-4-1-5-11-21)29-27(32)33-20-23-14-8-3-9-15-23/h1-15,19,24-25H,16-18,20H2,(H,28,31)(H,29,32)/t24-,25-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286450
PNG
(CHEMBL128135 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H26N2O4/c29-18-23(16-20-10-4-1-5-11-20)27-25(30)24(17-21-12-6-2-7-13-21)28-26(31)32-19-22-14-8-3-9-15-22/h1-15,18,23-24H,16-17,19H2,(H,27,30)(H,28,31)/t23-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286451
PNG
(CHEMBL129823 | [1-((S)-1-Benzyl-2-oxo-ethylcarbamo...)
Show SMILES CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C23H28N2O4/c1-23(2,3)20(25-22(28)29-16-18-12-8-5-9-13-18)21(27)24-19(15-26)14-17-10-6-4-7-11-17/h4-13,15,19-20H,14,16H2,1-3H3,(H,24,27)(H,25,28)/t19-,20?/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286448
PNG
(CHEMBL127663 | [(S)-1-((S)-1-Benzyl-2-oxo-ethylcar...)
Show SMILES O=C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C30H28N2O4/c33-20-26(18-22-10-3-1-4-11-22)31-29(34)28(32-30(35)36-21-23-12-5-2-6-13-23)19-25-16-9-15-24-14-7-8-17-27(24)25/h1-17,20,26,28H,18-19,21H2,(H,31,34)(H,32,35)/t26-,28-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50286447
PNG
(CHEMBL2370670 | [1-(2-Formyl-pyrrolidine-1-carbony...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C=O |r|
Show InChI InChI=1S/C18H24N2O4/c1-13(2)16(17(22)20-10-6-9-15(20)11-21)19-18(23)24-12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15-16H,6,9-10,12H2,1-2H3,(H,19,23)/t15-,16-/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair