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7 similar compounds to monomer 50014745

Compile data set for download or QSAR
Wt: 420.4
BDBM50042390
Wt: 392.4
BDBM50042400
Wt: 468.5
BDBM50042402
Wt: 434.5
BDBM50042409
Wt: 434.5
BDBM50042424
Wt: 406.4
BDBM50042429
Wt: 474.5
BDBM50406976

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 23 hits for monomerid = 50042390,50042400,50042402,50042409,50042424,50042429,50406976   
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
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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180n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
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400n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042409
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-30-22(28)20(26)18(6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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400n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042402
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1
Show InChI InChI=1/C26H32N2O6/c1-4-21(23(29)25(31)33-16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
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470n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042400
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OC
Show InChI InChI=1/C20H28N2O6/c1-5-15(17(23)19(25)27-4)21-18(24)16(11-13(2)3)22-20(26)28-12-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,21,24)(H,22,26)
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500n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042390
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C22H32N2O6/c1-5-10-17(19(25)21(27)29-6-2)23-20(26)18(13-15(3)4)24-22(28)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,26)(H,24,28)
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1.20E+3n/an/an/an/an/an/a8.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 2 at pH 8.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042390
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C22H32N2O6/c1-5-10-17(19(25)21(27)29-6-2)23-20(26)18(13-15(3)4)24-22(28)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,26)(H,24,28)
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1.40E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042409
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-30-22(28)20(26)18(6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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1.80E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042402
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1
Show InChI InChI=1/C26H32N2O6/c1-4-21(23(29)25(31)33-16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
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4.00E+3n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM50042409
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-30-22(28)20(26)18(6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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4.00E+3n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
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4.50E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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7.00E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042402
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1
Show InChI InChI=1/C26H32N2O6/c1-4-21(23(29)25(31)33-16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
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9.50E+3n/an/an/an/an/an/an/an/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-keto esters towards calpain 1 at pH 8.0.


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042409
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-30-22(28)20(26)18(6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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1.00E+4n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042400
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OC
Show InChI InChI=1/C20H28N2O6/c1-5-15(17(23)19(25)27-4)21-18(24)16(11-13(2)3)22-20(26)28-12-14-9-7-6-8-10-14/h6-10,13,15-16H,5,11-12H2,1-4H3,(H,21,24)(H,22,26)
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1.70E+4n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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2.00E+4n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM50042390
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C22H32N2O6/c1-5-10-17(19(25)21(27)29-6-2)23-20(26)18(13-15(3)4)24-22(28)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,26)(H,24,28)
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2.50E+4n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
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3.00E+4n/an/an/an/an/an/a5.2n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibition of alpha-keto esters towards cathepsin B at pH 5.2


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042402
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCc1ccccc1
Show InChI InChI=1/C26H32N2O6/c1-4-21(23(29)25(31)33-16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,27,30)(H,28,32)
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4.00E+4n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042390
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C22H32N2O6/c1-5-10-17(19(25)21(27)29-6-2)23-20(26)18(13-15(3)4)24-22(28)30-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,23,26)(H,24,28)
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1.50E+5n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042424
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCCCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)OCC
Show InChI InChI=1/C23H34N2O6/c1-5-7-13-18(20(26)22(28)30-6-2)24-21(27)19(14-16(3)4)25-23(29)31-15-17-11-9-8-10-12-17/h8-12,16,18-19H,5-7,13-15H2,1-4H3,(H,24,27)(H,25,29)
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1.90E+5n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50042429
PNG
(3-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamin...)
Show SMILES CCOC(=O)C(=O)C(CC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C21H30N2O6/c1-5-16(18(24)20(26)28-6-2)22-19(25)17(12-14(3)4)23-21(27)29-13-15-10-8-7-9-11-15/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,22,25)(H,23,27)
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2.20E+5n/an/an/an/an/an/a6.0n/a



School of Chemistry and Biochemistry

Curated by ChEMBL


Assay Description
Inhibitory activity of alpha-ketoesters towards papain at pH 6.0


J Med Chem 36: 3472-80 (1993)


Article DOI: 10.1021/jm00074a031
BindingDB Entry DOI: 10.7270/Q2F76BK3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50406976
PNG
(CHEMBL310140)
Show SMILES CCOC(=O)C(=O)C(CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C26H38N2O6/c1-4-33-25(31)23(29)21(16-19-11-7-5-8-12-19)27-24(30)22(15-18(2)3)28-26(32)34-17-20-13-9-6-10-14-20/h6,9-10,13-14,18-19,21-22H,4-5,7-8,11-12,15-17H2,1-3H3,(H,27,30)(H,28,32)/t21?,22-/m0/s1
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n/an/a 5.20E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against human kidney renin.


J Med Chem 36: 2431-47 (1993)


Article DOI: 10.1021/jm00069a001
BindingDB Entry DOI: 10.7270/Q2TB183J
More data for this
Ligand-Target Pair