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PubMed code 14695821

Compile data set for download or QSAR
Found 8 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 small subunit 1


(Sus scrofa)		BDBM50137938
PNG
(CHEMBL177469 | {(S)-1-[2-(N'-Benzyl-hydrazinocarbo...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NNCc1ccccc1
Show InChI InChI=1S/C31H36N4O5/c1-22(2)18-27(34-31(39)40-21-25-16-10-5-11-17-25)29(37)33-26(19-23-12-6-3-7-13-23)28(36)30(38)35-32-20-24-14-8-4-9-15-24/h3-17,22,26-27,32H,18-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t26-,27?/m0/s1
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PubMed
 4.70n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137939
PNG
(CHEMBL366793 | {(S)-3-Methyl-1-[2-oxo-2-phenethylc...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCc1ccccc1
Show InChI InChI=1S/C32H37N3O5/c1-23(2)20-28(35-32(39)40-22-26-16-10-5-11-17-26)30(37)34-27(21-25-14-8-4-9-15-25)29(36)31(38)33-19-18-24-12-6-3-7-13-24/h3-17,23,27-28H,18-22H2,1-2H3,(H,33,38)(H,34,37)(H,35,39)/t27-,28?/m0/s1
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 54n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137932
PNG
(CHEMBL177592 | {(S)-1-[2-((R)-1-Hydrazinomethyl-2-...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](CNN)Cc1ccccc1
Show InChI InChI=1S/C33H41N5O5/c1-23(2)18-29(38-33(42)43-22-26-16-10-5-11-17-26)31(40)37-28(20-25-14-8-4-9-15-25)30(39)32(41)36-27(21-35-34)19-24-12-6-3-7-13-24/h3-17,23,27-29,35H,18-22,34H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)/t27-,28+,29?/m1/s1
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 74n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137934
PNG
(2-[(S)-3-((S)-2-Benzyloxycarbonylamino-4-methyl-pe...)
Show SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C34H39N3O7/c1-23(2)19-28(37-34(42)44-22-26-17-11-6-12-18-26)31(39)35-27(20-24-13-7-4-8-14-24)30(38)32(40)36-29(33(41)43-3)21-25-15-9-5-10-16-25/h4-18,23,27-29H,19-22H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)/t27-,28?,29-/m0/s1
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 680n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137937
PNG
(2-[(S)-3-((S)-2-Benzyloxycarbonylamino-4-methyl-pe...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C33H37N3O7/c1-22(2)18-27(36-33(42)43-21-25-16-10-5-11-17-25)30(38)34-26(19-23-12-6-3-7-13-23)29(37)31(39)35-28(32(40)41)20-24-14-8-4-9-15-24/h3-17,22,26-28H,18-21H2,1-2H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t26-,27?,28-/m0/s1
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PubMed
 830n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137933
PNG
(2-[(S)-3-((S)-2-Benzyloxycarbonylamino-4-methyl-pe...)
Show SMILES COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C34H39N3O7/c1-23(2)19-28(37-34(42)44-22-26-17-11-6-12-18-26)31(39)35-27(20-24-13-7-4-8-14-24)30(38)32(40)36-29(33(41)43-3)21-25-15-9-5-10-16-25/h4-18,23,27-29H,19-22H2,1-3H3,(H,35,39)(H,36,40)(H,37,42)/t27-,28?,29+/m0/s1
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PubMed
 940n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137936
PNG
(CHEMBL178747 | {(S)-1-[2-((S)-1-Hydrazinomethyl-2-...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@H](CNN)Cc1ccccc1
Show InChI InChI=1S/C33H41N5O5/c1-23(2)18-29(38-33(42)43-22-26-16-10-5-11-17-26)31(40)37-28(20-25-14-8-4-9-15-25)30(39)32(41)36-27(21-35-34)19-24-12-6-3-7-13-24/h3-17,23,27-29,35H,18-22,34H2,1-2H3,(H,36,41)(H,37,40)(H,38,42)/t27-,28-,29?/m0/s1
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PubMed
 4.19E+3n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
Calpain small subunit 1


(Sus scrofa)		BDBM50137935
PNG
(2-[(S)-3-((S)-2-Benzyloxycarbonylamino-4-methyl-pe...)
Show SMILES CC(C)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)N[C@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C33H37N3O7/c1-22(2)18-27(36-33(42)43-21-25-16-10-5-11-17-25)30(38)34-26(19-23-12-6-3-7-13-23)29(37)31(39)35-28(32(40)41)20-24-14-8-4-9-15-24/h3-17,22,26-28H,18-21H2,1-2H3,(H,34,38)(H,35,39)(H,36,42)(H,40,41)/t26-,27?,28+/m0/s1
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>4.30E+5n/an/an/an/an/an/an/an/a



University of Tennessee Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity of the compound against porcine erythrocyte calpain I was determined

J Med Chem 47: 72-9 (2003)


Article DOI: 10.1021/jm0301336
BindingDB Entry DOI: 10.7270/Q2ZP45KD
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%