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Compile Data Set for Download or QSAR

Found 12 hits from College of Pharmacy Kyung Hee University   
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
Calpain1/2


(Homo sapiens (Human))
BDBM50167706
PNG
((S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-met...)
Show SMILES Cc1c(oc2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
Show InChI InChI=1S/C21H18N2O5/c1-12-17(24)14-9-5-6-10-16(14)28-19(12)21(27)23-15(18(25)20(22)26)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H2,22,26)(H,23,27)/t15-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343071
PNG
((S)-2-(3,4-dihydroxybenzylidene)-N-(4-(4-methoxyph...)
Show SMILES CCCC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
Show InChI InChI=1S/C31H34N2O6/c1-3-7-24(18-23-12-15-27(34)28(35)20-23)30(37)33-26(19-22-8-5-4-6-9-22)29(36)31(38)32-17-16-21-10-13-25(39-2)14-11-21/h4-6,8-15,18,20,26,34-35H,3,7,16-17,19H2,1-2H3,(H,32,38)(H,33,37)/t26-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343074
PNG
((S)-N-(4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-y...)
Show SMILES CC(C)CC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H32N2O5/c1-20(2)15-24(16-23-13-14-26(33)27(34)18-23)29(36)32-25(17-21-9-5-3-6-10-21)28(35)30(37)31-19-22-11-7-4-8-12-22/h3-14,16,18,20,25,33-34H,15,17,19H2,1-2H3,(H,31,37)(H,32,36)/t25-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343070
PNG
((S)-N-(4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-y...)
Show SMILES CCCC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C29H30N2O5/c1-2-9-23(16-22-14-15-25(32)26(33)18-22)28(35)31-24(17-20-10-5-3-6-11-20)27(34)29(36)30-19-21-12-7-4-8-13-21/h3-8,10-16,18,24,32-33H,2,9,17,19H2,1H3,(H,30,36)(H,31,35)/t24-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343069
PNG
((S)-3-(2-(3,4-dihydroxybenzylidene)butanamido)-N-(...)
Show SMILES CCC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
Show InChI InChI=1S/C30H32N2O6/c1-3-23(17-22-11-14-26(33)27(34)19-22)29(36)32-25(18-21-7-5-4-6-8-21)28(35)30(37)31-16-15-20-9-12-24(38-2)13-10-20/h4-14,17,19,25,33-34H,3,15-16,18H2,1-2H3,(H,31,37)(H,32,36)/t25-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343073
PNG
((S)-2-(3,4-dihydroxybenzylidene)-N-(4-(4-methoxyph...)
Show SMILES CCCCC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
Show InChI InChI=1S/C32H36N2O6/c1-3-4-10-25(19-24-13-16-28(35)29(36)21-24)31(38)34-27(20-23-8-6-5-7-9-23)30(37)32(39)33-18-17-22-11-14-26(40-2)15-12-22/h5-9,11-16,19,21,27,35-36H,3-4,10,17-18,20H2,1-2H3,(H,33,39)(H,34,38)/t27-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50265975
PNG
((S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2,...)
Show SMILES COc1ccc(OC)c(c1)C(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)C(N)=O
Show InChI InChI=1S/C22H24N2O6/c1-29-15-8-10-19(30-2)16(13-15)18(25)9-11-20(26)24-17(21(27)22(23)28)12-14-6-4-3-5-7-14/h3-8,10,13,17H,9,11-12H2,1-2H3,(H2,23,28)(H,24,26)/t17-/m0/s1
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n/an/a 520n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343068
PNG
((S)-N-benzyl-3-(2-(3,4-dihydroxybenzylidene)butana...)
Show SMILES CCC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C28H28N2O5/c1-2-22(15-21-13-14-24(31)25(32)17-21)27(34)30-23(16-19-9-5-3-6-10-19)26(33)28(35)29-18-20-11-7-4-8-12-20/h3-15,17,23,31-32H,2,16,18H2,1H3,(H,29,35)(H,30,34)/t23-/m0/s1
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n/an/a 610n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343075
PNG
((S)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-(4-met...)
Show SMILES CCCCC(=Cc1ccc(O)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
Show InChI InChI=1S/C33H38N2O6/c1-4-5-11-26(20-25-14-17-29(36)30(22-25)41-3)32(38)35-28(21-24-9-7-6-8-10-24)31(37)33(39)34-19-18-23-12-15-27(40-2)16-13-23/h6-10,12-17,20,22,28,36H,4-5,11,18-19,21H2,1-3H3,(H,34,39)(H,35,38)/t28-/m0/s1
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n/an/a 630n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343072
PNG
((S)-N-(4-(benzylamino)-3,4-dioxo-1-phenylbutan-2-y...)
Show SMILES CCCCC(=Cc1ccc(O)c(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C30H32N2O5/c1-2-3-14-24(17-23-15-16-26(33)27(34)19-23)29(36)32-25(18-21-10-6-4-7-11-21)28(35)30(37)31-20-22-12-8-5-9-13-22/h4-13,15-17,19,25,33-34H,2-3,14,18,20H2,1H3,(H,31,37)(H,32,36)/t25-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343076
PNG
((S)-2-(3,4-dimethoxybenzylidene)-N-(4-(4-methoxyph...)
Show SMILES CCCCC(=Cc1ccc(OC)c(OC)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccc(OC)cc1
Show InChI InChI=1S/C34H40N2O6/c1-5-6-12-27(21-26-15-18-30(41-3)31(23-26)42-4)33(38)36-29(22-25-10-8-7-9-11-25)32(37)34(39)35-20-19-24-13-16-28(40-2)17-14-24/h7-11,13-18,21,23,29H,5-6,12,19-20,22H2,1-4H3,(H,35,39)(H,36,38)/t29-/m0/s1
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n/an/a 1.38E+3n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50343067
PNG
((S)-N-benzyl-3-(3-(3,4-dihydroxyphenyl)acrylamido)...)
Show SMILES Oc1ccc(C=CC(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)cc1O
Show InChI InChI=1S/C26H24N2O5/c29-22-13-11-19(16-23(22)30)12-14-24(31)28-21(15-18-7-3-1-4-8-18)25(32)26(33)27-17-20-9-5-2-6-10-20/h1-14,16,21,29-30H,15,17H2,(H,27,33)(H,28,31)/t21-/m0/s1
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n/an/a 6.07E+3n/an/an/an/an/an/a



College of Pharmacy Kyung Hee University

Curated by ChEMBL


Assay Description
Inhibition of human erythrocytes mu-calpain using Suc-Leu-Tyr-AMC fluorogenic substrate after 30 mins by spectrofluorimetery


Bioorg Med Chem Lett 21: 2850-4 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.077
BindingDB Entry DOI: 10.7270/Q27P8ZQQ
More data for this
Ligand-Target Pair