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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Calpain-1 catalytic subunit' and Ligand = 'BDBM50073850'   
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


(Gallus gallus)
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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10n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against chicken gizzard smooth muscle calpain


Bioorg Med Chem Lett 9: 139-40 (1999)


BindingDB Entry DOI: 10.7270/Q2DN4476
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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10n/an/an/an/an/an/an/an/a



Hoechst Marion Roussel, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against calpain.


Bioorg Med Chem Lett 9: 2365-70 (1999)


BindingDB Entry DOI: 10.7270/Q2F1907J
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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15n/an/an/an/an/an/an/an/a



KNOLL AG

Curated by ChEMBL


Assay Description
Inhibition of Suc-Leu-Tyr-AMC binding to human mu-calpain from erythrocytes


Bioorg Med Chem Lett 10: 2187-91 (2001)


BindingDB Entry DOI: 10.7270/Q28K78BD
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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15n/an/an/an/an/an/an/an/a



Abbott GmbH&Co. KG

Curated by ChEMBL


Assay Description
Inhibition of calpain, using human mu-calpain isolated from erythrocytes and Suc-Leu-Tyr-AMC as the fluorogenic substrate


Bioorg Med Chem Lett 12: 1335-8 (2002)


BindingDB Entry DOI: 10.7270/Q2W0958R
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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15.5n/an/an/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibitory activity against human Calpain 1 isolated from erythrocytes


J Med Chem 46: 2404-12 (2003)


Article DOI: 10.1021/jm0210717
BindingDB Entry DOI: 10.7270/Q28P5ZVP
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 11n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was determined using recombinant human Calpain 1 with Suc-Leu-Tyr-MNA as substrate.


Bioorg Med Chem Lett 7: 287-290 (1997)


Article DOI: 10.1016/S0960-894X(97)00003-6
BindingDB Entry DOI: 10.7270/Q2KS6RJC
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 17n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against recombinant human Calpain 1


Bioorg Med Chem Lett 6: 1619-1622 (1996)


Article DOI: 10.1016/S0960-894X(96)00286-7
BindingDB Entry DOI: 10.7270/Q2RN37V7
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 70n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain by spectrofluorimeter


Eur J Med Chem 44: 1331-4 (2009)


Article DOI: 10.1016/j.ejmech.2008.02.023
BindingDB Entry DOI: 10.7270/Q2B27W6H
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 70n/an/an/an/an/an/a



Shenyang Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain


Bioorg Med Chem Lett 19: 502-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.11.030
BindingDB Entry DOI: 10.7270/Q2PK0H2S
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 70n/an/an/an/an/an/a



Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human mu-calpain


Bioorg Med Chem Lett 18: 205-9 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.097
BindingDB Entry DOI: 10.7270/Q2CV4HH3
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 99n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescenc...


Citation and Details

Article DOI: 10.1016/j.ejmech.2016.06.008
BindingDB Entry DOI: 10.7270/Q2736VMH
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 199n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain by fluorometric assay using pep2 as substrate


J Med Chem 52: 3093-7 (2009)


Article DOI: 10.1021/jm8014734
BindingDB Entry DOI: 10.7270/Q2KK9CQ4
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 200n/an/an/an/an/an/a



Institute of Science & Technology

Curated by ChEMBL


Assay Description
Inhibitory concentration against human plasma mu-calpain


Bioorg Med Chem Lett 15: 2857-60 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.095
BindingDB Entry DOI: 10.7270/Q2Z31Z5J
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 200n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain after 30 mins by fluorometric assay using pep1 as substrate


J Med Chem 52: 3093-7 (2009)


Article DOI: 10.1021/jm8014734
BindingDB Entry DOI: 10.7270/Q2KK9CQ4
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(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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n/an/a 700n/an/an/an/an/an/a



Abbott GmbH & Co. KG

Curated by ChEMBL


Assay Description
Inhibition of degradation of tyrosine kinase pp60src by Calpain 1 in human platelets


J Med Chem 46: 2404-12 (2003)


Article DOI: 10.1021/jm0210717
BindingDB Entry DOI: 10.7270/Q28P5ZVP
More data for this
Ligand-Target Pair