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13 molecules are shown

Compile data set for download or QSAR
Wt: 344.3
BDBM16499
Wt: 386.4
BDBM16500
Wt: 374.3
BDBM16501
Wt: 431.4
BDBM16502
Wt: 397.4
BDBM16503
Purchase
Wt: 473.5
BDBM16504
Wt: 521.6
BDBM16505
Wt: 314.2
BDBM16506
Wt: 370.3
BDBM16508
Wt: 383.4
BDBM16509
Purchase
Wt: 314.3
BDBM16510
Purchase
Wt: 468.5
BDBM50042402
Wt: 434.5
BDBM50042424

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 34 hits for monomerid = 16499,16500,16501,16502,16503,16504,16505,16506,16508,16509,16510,50042402,50042424   
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
Cathepsin (B and K)


(Homo sapiens)
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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PubMed
3.36n/an/an/an/an/an/an/an/a



National Chemical Laboratory (CSIR-NCL)

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


Bioorg Med Chem 19: 7129-35 (2011)


Article DOI: 10.1016/j.bmc.2011.09.058
BindingDB Entry DOI: 10.7270/Q2KW5GGT
More data for this
Ligand-Target Pair
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=1S/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))
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=1S/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
Papain


(Carica papaya)
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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2.40E+3n/an/an/an/an/an/a6.8n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Kinetic constant Apparent binding constant (Ki`) for the inhibition of papain conducted in 0.1 M phosphate, pH 6.8, at 30 degree C


J Med Chem 39: 3357-66 (1996)


Article DOI: 10.1021/jm950445b
BindingDB Entry DOI: 10.7270/Q2B56HTP
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=1S/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)
Calpain 1/small subunit 1


(Homo sapiens-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=1S/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-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=1S/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
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=1S/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)
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=1S/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)
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=1S/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
Cathepsin (B and K)


(Homo sapiens)
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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PCBioAssay
n/an/a 1.53n/an/an/an/a6.823



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q25T3HTJ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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n/an/a 3.61n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q27D2SJC
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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n/an/a<1.63n/an/an/an/an/an/a



PCMD

Curated by PubChem BioAssay


Assay Description
Screening Center: Penn Center for Molecular Discovery Center Affiliation: University of Pennsylvania Network: Molecular Library Screening Center Netw...


PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q2WH2NDV
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.525



Ewha Womans University, Seoul 120-750, Republic of Korea.



Assay Description
Inhibition of µ-calpain was assayed in the reaction buffer (50 mM Tris-HCl, 50 mM NaCl, 1 mM EDTA, 1 mM EGTA and 5 mM β-mercaptoethanol, pH...


Bioorg Chem 51: 24-30 (2013)


Article DOI: 10.1016/j.bioorg.2013.09.002
BindingDB Entry DOI: 10.7270/Q2NP233R
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a7.525



Ewha Womans University, Seoul 120-750, Republic of Korea.



Assay Description
Inhibition of m-calpain was assayed in the reaction buffer (50 mM Tris-HCl, 100 mM NaCl, 5 mM β-mercaptoethanol, and 1 mM EDTA, pH 7.5) with 50 ...


Bioorg Chem 51: 24-30 (2013)


Article DOI: 10.1016/j.bioorg.2013.09.002
BindingDB Entry DOI: 10.7270/Q2NP233R
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 4.40n/an/an/an/a5.537



Ewha Womans University, Seoul 120-750, Republic of Korea.



Assay Description
Inhibition of cathepsin B was assayed in reaction buffer (50 mM NaOAc-HCl, 2 mM dithiothreitol, 2 mM EDTA, pH 5.5) containing 20 µM substrate an...


Bioorg Chem 51: 24-30 (2013)


Article DOI: 10.1016/j.bioorg.2013.09.002
BindingDB Entry DOI: 10.7270/Q2NP233R
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/a5.537



Ewha Womans University, Seoul 120-750, Republic of Korea.



Assay Description
Inhibition of cathepsin L was assayed in reaction buffer (0.1M NaOAc-HCl, 1 mM EDTA, 0.1% β-mercaptoethanol, pH 5.5) containing 20 µM subst...


Bioorg Chem 51: 24-30 (2013)


Article DOI: 10.1016/j.bioorg.2013.09.002
BindingDB Entry DOI: 10.7270/Q2NP233R
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 7.56E+3n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin B after 30 mins by fluorometric end-point assay


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
Cathepsin L1


(Homo sapiens (human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 3.09E+3n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin L after 30 mins by fluorometric end-point assay


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
Cathepsin (H and K)


(Homo sapiens)
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin H after 30 mins by fluorometric end-point assay


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
Cathepsin D


(Homo sapiens (human))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Ewha Womans University

Curated by ChEMBL


Assay Description
Inhibition of human liver cathepsin D after 30 mins by fluorometric end-point assay


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
Calpain1/2


(Homo sapiens (Human))
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



State University of New York Health Science Center

Curated by ChEMBL


Assay Description
The ability of compound to inhibit calpain in a preparation of lysed platelets was measured with a caseinolytic assay(assay 1)


J Med Chem 35: 2048-54 (1992)


Article DOI: 10.1021/jm00089a015
BindingDB Entry DOI: 10.7270/Q27M094H
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM16503
PNG
(CA inhibitor 6 | CA074Me | PrNH-tES-Ile-Pro-OMe | ...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
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n/an/a 80n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of cathepsin-B using Z-Arg-Arg AMC as substrate by fluorescence assay


ACS Med Chem Lett 3: 920-924 (2012)


Article DOI: 10.1021/ml300197h
BindingDB Entry DOI: 10.7270/Q21Z45KS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin B


(Bos taurus (bovine))
BDBM16510
PNG
((2S,3S)-3-[[(1S)-1-(isoamylcarbamoyl)-3-methyl-but...)
Show SMILES CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(O)=O
Show InChI InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t10-,11-,12-/m0/s1
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n/an/a 40n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM16509
PNG
((2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarb...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10-,11-,12-,13-,14-/m0/s1
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n/an/a 38n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM16508
PNG
((2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxir...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C17H26N2O7/c1-4-9(3)11(15(21)19-8-6-7-10(19)16(22)23)18-14(20)12-13(26-12)17(24)25-5-2/h9-13H,4-8H2,1-3H3,(H,18,20)(H,22,23)/t9-,10-,11-,12-,13-/m0/s1
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n/an/a 120n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM16506
PNG
((2S)-1-(2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)NCC(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C13H18N2O7/c1-2-21-13(20)10-9(22-10)11(17)14-6-8(16)15-5-3-4-7(15)12(18)19/h7,9-10H,2-6H2,1H3,(H,14,17)(H,18,19)/t7-,9-,10-/m0/s1
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n/an/a 1.53E+4n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM16505
PNG
(BzlNH-tES-Ile-Pro-OBzl | CA inhibitor 8 | CA077 | ...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C29H35N3O6/c1-3-19(2)23(31-27(34)25-24(38-25)26(33)30-17-20-11-6-4-7-12-20)28(35)32-16-10-15-22(32)29(36)37-18-21-13-8-5-9-14-21/h4-9,11-14,19,22-25H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-,25-/m0/s1
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n/an/a 4.60E+4n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin B


(Bos taurus (bovine))
BDBM16504
PNG
(CA inhibitor 7 | CA073 | PrNH-tES-Ile-Pro-OBzl | b...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
Show InChI InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
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n/an/a 9.10E+3n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin B


(Bos taurus (bovine))
BDBM16503
PNG
(CA inhibitor 6 | CA074Me | PrNH-tES-Ile-Pro-OMe | ...)
Show SMILES CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC
Show InChI InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1
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n/an/a 6.80E+4n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin B


(Bos taurus (bovine))
BDBM16502
PNG
((2S)-1-[(2S,3S)-2-{[(2S,3S)-3-(benzylcarbamoyl)oxi...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1S/C22H29N3O6/c1-3-13(2)16(21(28)25-11-7-10-15(25)22(29)30)24-20(27)18-17(31-18)19(26)23-12-14-8-5-4-6-9-14/h4-6,8-9,13,15-18H,3,7,10-12H2,1-2H3,(H,23,26)(H,24,27)(H,29,30)/t13-,15-,16-,17-,18-/m0/s1
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n/an/a 29n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin B


(Bos taurus (bovine))
BDBM16501
PNG
((2S)-2-[(2S,3R)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxir...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)CC)C(O)=O
Show InChI InChI=1S/C16H26N2O8/c1-5-7(3)9(15(22)23)17-13(20)10(8(4)19)18-14(21)11-12(26-11)16(24)25-6-2/h7-12,19H,5-6H2,1-4H3,(H,17,20)(H,18,21)(H,22,23)/t7?,8-,9+,10+,11+,12+/m1/s1
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n/an/a 410n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin B


(Bos taurus (bovine))
BDBM16499
PNG
((2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxir...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(O)=O
Show InChI InChI=1S/C15H24N2O7/c1-5-7(3)9(12(18)16-8(4)14(20)21)17-13(19)10-11(24-10)15(22)23-6-2/h7-11H,5-6H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)/t7-,8-,9-,10-,11-/m0/s1
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n/an/a 23n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin B


(Bos taurus (bovine))
BDBM16500
PNG
((2S)-2-[(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxir...)
Show SMILES CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)CC)C(O)=O
Show InChI InChI=1S/C18H30N2O7/c1-6-9(4)11(15(21)20-12(17(23)24)10(5)7-2)19-16(22)13-14(27-13)18(25)26-8-3/h9-14H,6-8H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)/t9-,10?,11-,12-,13-,14-/m0/s1
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n/an/a 24n/an/an/an/a6.040



Osaka University of Pharmaceutical Sciences



Assay Description
Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...


J Mol Biol 362: 979-93 (2006)


Article DOI: 10.1016/j.jmb.2006.07.070
BindingDB Entry DOI: 10.7270/Q2DF6PGN
More data for this
Ligand-Target Pair
3D
3D Structure (docked)