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PubMed code 30165342

Compile data set for download or QSAR
Found 12 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))		BDBM50466120
PNG
(CHEMBL4277595)
Show SMILES COCCN\C(=C1\N=C(C)N(CCOC)C1=O)c1cc2ccccc2[nH]1 |t:7|
Show InChI InChI=1S/C19H24N4O3/c1-13-21-18(19(24)23(13)9-11-26-3)17(20-8-10-25-2)16-12-14-6-4-5-7-15(14)22-16/h4-7,12,20,22H,8-11H2,1-3H3/b18-17+
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n/an/a 20n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50084655
PNG
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r|
Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1
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Article
PubMed
n/an/a 52n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466123
PNG
(CHEMBL4281019)
Show SMILES CCCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 |c:7|
Show InChI InChI=1S/C19H24N4O2/c1-3-4-9-20-17(16-12-14-7-5-6-8-15(14)22-16)18-19(24)23(13-21-18)10-11-25-2/h5-8,12-13,20,22H,3-4,9-11H2,1-2H3/b18-17+
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n/an/a 350n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466128
PNG
(CHEMBL4277940)
Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2cccnc2[nH]1 |c:7|
Show InChI InChI=1S/C17H21N5O3/c1-24-8-6-18-14(13-10-12-4-3-5-19-16(12)21-13)15-17(23)22(11-20-15)7-9-25-2/h3-5,10-11,18H,6-9H2,1-2H3,(H,19,21)/b15-14+
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n/an/a 380n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466121
PNG
(CHEMBL4285250)
Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 |c:7|
Show InChI InChI=1S/C18H22N4O3/c1-24-9-7-19-16(15-11-13-5-3-4-6-14(13)21-15)17-18(23)22(12-20-17)8-10-25-2/h3-6,11-12,19,21H,7-10H2,1-2H3/b17-16+
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n/an/a 460n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466127
PNG
(CHEMBL4288918)
Show SMILES COCCN1C=N\C(=C(\NCCN(C)C)c2cc3ccccc3[nH]2)C1=O |c:5|
Show InChI InChI=1S/C19H25N5O2/c1-23(2)9-8-20-17(16-12-14-6-4-5-7-15(14)22-16)18-19(25)24(13-21-18)10-11-26-3/h4-7,12-13,20,22H,8-11H2,1-3H3/b18-17+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466124
PNG
(CHEMBL4287411)
Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Cl |c:7|
Show InChI InChI=1S/C18H21ClN4O3/c1-25-9-7-20-16(17-18(24)23(11-21-17)8-10-26-2)15-14(19)12-5-3-4-6-13(12)22-15/h3-6,11,20,22H,7-10H2,1-2H3/b17-16+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466122
PNG
(CHEMBL4285540)
Show SMILES COCCN\C(=C1\N=C(N(CCOC)C1=O)c1ccccc1)c1cc2ccccc2[nH]1 |c:7|
Show InChI InChI=1S/C24H26N4O3/c1-30-14-12-25-21(20-16-18-10-6-7-11-19(18)26-20)22-24(29)28(13-15-31-2)23(27-22)17-8-4-3-5-9-17/h3-11,16,25-26H,12-15H2,1-2H3/b22-21+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466125
PNG
(CHEMBL4283272)
Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1Br |c:7|
Show InChI InChI=1S/C18H21BrN4O3/c1-25-9-7-20-16(17-18(24)23(11-21-17)8-10-26-2)15-14(19)12-5-3-4-6-13(12)22-15/h3-6,11,20,22H,7-10H2,1-2H3/b17-16+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466129
PNG
(CHEMBL4290527)
Show SMILES CC(C)N\C(=C1\N=CN(C(C)C)C1=O)c1cc2ccccc2[nH]1 |c:6|
Show InChI InChI=1S/C18H22N4O/c1-11(2)20-16(17-18(23)22(10-19-17)12(3)4)15-9-13-7-5-6-8-14(13)21-15/h5-12,20-21H,1-4H3/b17-16+
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n/an/a>1.00E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466130
PNG
(CHEMBL4279497)
Show SMILES COCCCN\C(=C1\N=CN(CCOC)C1=O)c1cc2ccccc2[nH]1 |c:8|
Show InChI InChI=1S/C19H24N4O3/c1-25-10-5-8-20-17(16-12-14-6-3-4-7-15(14)22-16)18-19(24)23(13-21-18)9-11-26-2/h3-4,6-7,12-13,20,22H,5,8-11H2,1-2H3/b18-17+
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n/an/a 1.02E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
Calpain-1 catalytic subunit


(Homo sapiens (Human))		BDBM50466126
PNG
(CHEMBL4293865)
Show SMILES COCCN\C(=C1\N=CN(CCOC)C1=O)c1[nH]c2ccccc2c1I |c:7|
Show InChI InChI=1S/C18H21IN4O3/c1-25-9-7-20-16(17-18(24)23(11-21-17)8-10-26-2)15-14(19)12-5-3-4-6-13(12)22-15/h3-6,11,20,22H,7-10H2,1-2H3/b17-16+
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n/an/a 1.08E+3n/an/an/an/an/an/a



Universidad de Alcal£

Curated by ChEMBL


Assay Description
Inhibition of calpain (unknown origin) using Suc-LY-AMC as fluorogenic substrate after 60 mins by spectrofluorometric analysis

Eur J Med Chem 157: 946-959 (2018)


Article DOI: 10.1016/j.ejmech.2018.08.045
BindingDB Entry DOI: 10.7270/Q29S1TQ2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%