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108 similar compounds to monomer 50039995

Wt: 473.6
BDBM50022594
Wt: 407.5
BDBM19752
Wt: 382.4
BDBM23866
Purchase
Wt: 398.4
BDBM32904
Wt: 398.4
BDBM36238
Wt: 398.4
BDBM36239
Purchase
Wt: 382.4
BDBM50014577
Purchase
Wt: 433.5
BDBM50022880
Wt: 519.5
BDBM50030361
Wt: 504.6
BDBM50040000
Wt: 439.5
BDBM50040006
Wt: 439.5
BDBM50040007
Wt: 504.6
BDBM50040009
Wt: 495.6
BDBM50042393
Wt: 495.6
BDBM50042396
Displayed 1 to 15 (of 106 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 50022594,19752,23866,32904,36238,36239,50014577,50022880,50030361,50040000,50040006,50040007,50040009,50042393,50042396   
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))
BDBM50014577
PNG
(CHEMBL286722 | MDL-2170 | Z-Val-Phe-H | [(S)-1-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
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8n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant human Calpain-I receptor


J Med Chem 41: 2663-6 (1998)


Article DOI: 10.1021/jm980035y
BindingDB Entry DOI: 10.7270/Q2S46SNF
More data for this
Ligand-Target Pair
Calpain-1


(Sus scrofa (pig))
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
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10 -10.8n/an/an/an/an/a7.422



University of Tennessee Health Science Center



Assay Description
Assays were initiated by addition of CaCl2, and the increase in fluorescence (ex @370 nm, em @440 nm) was monitored. MDL28170 and buffer with 2% DMSO...


J Med Chem 51: 4346-50 (2008)


Article DOI: 10.1021/jm800182c
BindingDB Entry DOI: 10.7270/Q2542KW0
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50014577
PNG
(CHEMBL286722 | MDL-2170 | Z-Val-Phe-H | [(S)-1-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
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24n/an/an/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin B receptor in human liver


J Med Chem 41: 2663-6 (1998)


Article DOI: 10.1021/jm980035y
BindingDB Entry DOI: 10.7270/Q2S46SNF
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042393
PNG
(CHEMBL432443 | [1-(1-Benzyl-2-butylcarbamoyl-2-oxo...)
Show SMILES CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-4-5-16-29-27(34)25(32)23(18-21-12-8-6-9-13-21)30-26(33)24(17-20(2)3)31-28(35)36-19-22-14-10-7-11-15-22/h6-15,20,23-24H,4-5,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
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28n/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 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
Calpain1/2


(Homo sapiens (Human))
BDBM50040007
PNG
(CHEMBL316932 | [(S)-1-((S)-1-Ethylcarbamoyl-2-phen...)
Show SMILES CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22-/m0/s1
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36n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040009
PNG
(CHEMBL101791 | {(S)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1
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61n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042396
PNG
(CHEMBL441280 | [1-(1-Benzyl-2-isobutylcarbamoyl-2-...)
Show SMILES CC(C)CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-19(2)15-24(31-28(35)36-18-22-13-9-6-10-14-22)26(33)30-23(16-21-11-7-5-8-12-21)25(32)27(34)29-17-20(3)4/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)
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65n/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 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-Homo sapiens (Human))
BDBM50042396
PNG
(CHEMBL441280 | [1-(1-Benzyl-2-isobutylcarbamoyl-2-...)
Show SMILES CC(C)CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-19(2)15-24(31-28(35)36-18-22-13-9-6-10-14-22)26(33)30-23(16-21-11-7-5-8-12-21)25(32)27(34)29-17-20(3)4/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)
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80n/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
Calpain1/2


(Homo sapiens (Human))
BDBM50040000
PNG
(CHEMBL327974 | {(R)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1
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93n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens-Homo sapiens (Human))
BDBM50042393
PNG
(CHEMBL432443 | [1-(1-Benzyl-2-butylcarbamoyl-2-oxo...)
Show SMILES CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-4-5-16-29-27(34)25(32)23(18-21-12-8-6-9-13-21)30-26(33)24(17-20(2)3)31-28(35)36-19-22-14-10-7-11-15-22/h6-15,20,23-24H,4-5,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
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500n/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
Calpain1/2


(Homo sapiens (Human))
BDBM50040006
PNG
(CHEMBL101784 | [(S)-1-((R)-1-Ethylcarbamoyl-2-phen...)
Show SMILES CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22+/m0/s1
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>1.50E+3n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042393
PNG
(CHEMBL432443 | [1-(1-Benzyl-2-butylcarbamoyl-2-oxo...)
Show SMILES CCCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-4-5-16-29-27(34)25(32)23(18-21-12-8-6-9-13-21)30-26(33)24(17-20(2)3)31-28(35)36-19-22-14-10-7-11-15-22/h6-15,20,23-24H,4-5,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)
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3.00E+3n/an/an/an/an/an/an/an/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))
BDBM50042396
PNG
(CHEMBL441280 | [1-(1-Benzyl-2-isobutylcarbamoyl-2-...)
Show SMILES CC(C)CNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O5/c1-19(2)15-24(31-28(35)36-18-22-13-9-6-10-14-22)26(33)30-23(16-21-11-7-5-8-12-21)25(32)27(34)29-17-20(3)4/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,29,34)(H,30,33)(H,31,35)
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4.00E+3n/an/an/an/an/an/an/an/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
Alpha-chymotrypsin


(Bos taurus (bovine))
BDBM50014577
PNG
(CHEMBL286722 | MDL-2170 | Z-Val-Phe-H | [(S)-1-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
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5.40E+4n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Inhibition of alpha-chymotrypsin


J Med Chem 33: 11-3 (1990)


Article DOI: 10.1021/jm00163a002
BindingDB Entry DOI: 10.7270/Q2K93847
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50022594
PNG
(CHEMBL356842 | {1-[1-(2-Cyclohexyl-1-formyl-ethylc...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C=O
Show InChI InChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound against renin at 10e-5 (M)


J Med Chem 31: 2264-76 (1989)


Article DOI: 10.1021/jm00120a005
BindingDB Entry DOI: 10.7270/Q2T72GDD
More data for this
Ligand-Target Pair
Peptidyl-glycine alpha-amidating monooxygenase


(Rattus norvegicus)
BDBM50030361
PNG
(CHEMBL344255 | {(S)-2-[(R)-2-Benzyloxycarbonylamin...)
Show SMILES OC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H29N3O7/c32-22-13-11-20(12-14-22)16-24(31-28(37)38-18-21-9-5-2-6-10-21)27(36)30-23(26(35)29-17-25(33)34)15-19-7-3-1-4-8-19/h1-14,23-24,32H,15-18H2,(H,29,35)(H,30,36)(H,31,37)(H,33,34)/t23-,24+/m0/s1
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n/an/a 3.50E+3n/an/an/an/an/an/a



CIBA-GEIGY Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against peptidylglycine alpha-amidating monooxygenase (PAM) was determined


J Med Chem 37: 4430-7 (1995)


Article DOI: 10.1021/jm00052a002
BindingDB Entry DOI: 10.7270/Q20R9NF9
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
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n/an/a 3.10n/an/an/an/an/an/a



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)
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
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n/an/a 95.8n/an/an/an/an/an/a



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
Renin


(Homo sapiens (human))
BDBM50022594
PNG
(CHEMBL356842 | {1-[1-(2-Cyclohexyl-1-formyl-ethylc...)
Show SMILES C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C=O
Show InChI InChI=1S/C26H39N3O5/c1-18(23(31)28-21(17-30)15-19-11-7-5-8-12-19)27-24(32)22(16-20-13-9-6-10-14-20)29-25(33)34-26(2,3)4/h6,9-10,13-14,17-19,21-22H,5,7-8,11-12,15-16H2,1-4H3,(H,27,32)(H,28,31)(H,29,33)/t18-,21-,22-/m0/s1
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n/an/a 460n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human renal renin at pH 6


J Med Chem 31: 532-9 (1988)


Article DOI: 10.1021/jm00398a008
BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
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n/an/a 100n/an/an/an/an/an/a



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
Coagulation factor XI


(Homo sapiens (human))
BDBM32904
PNG
(2-[[2-(benzyloxycarbonylamino)-3-phenyl-propanoyl]...)
Show SMILES CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(O)=O
Show InChI InChI=1S/C22H26N2O5/c1-15(2)19(21(26)27)24-20(25)18(13-16-9-5-3-6-10-16)23-22(28)29-14-17-11-7-4-8-12-17/h3-12,15,18-19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
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n/an/a>5.00E+4n/an/an/an/a7.423



PCMD

Curated by PubChem BioAssay


Assay Description
Factor XIa (0.23 ug/mL) was incubated with Boc-Glu-Ala-Arg-AMC substrate (15 uM) in 10 uL of assay buffer for 2 hr at room temperature. Read fluoresc...


PubChem Bioassay (2008)


BindingDB Entry DOI: 10.7270/Q2H993J6
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19752
PNG
(benzyl N-[(1S)-1-{[(1S)-1-cyano-2-(4-methylphenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(C)cc1)C#N
Show InChI InChI=1S/C24H29N3O3/c1-17(2)13-22(27-24(29)30-16-20-7-5-4-6-8-20)23(28)26-21(15-25)14-19-11-9-18(3)10-12-19/h4-12,17,21-22H,13-14,16H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Bioorg Med Chem Lett 16: 2549-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.104
BindingDB Entry DOI: 10.7270/Q2XG9PFB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM19752
PNG
(benzyl N-[(1S)-1-{[(1S)-1-cyano-2-(4-methylphenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(C)cc1)C#N
Show InChI InChI=1S/C24H29N3O3/c1-17(2)13-22(27-24(29)30-16-20-7-5-4-6-8-20)23(28)26-21(15-25)14-19-11-9-18(3)10-12-19/h4-12,17,21-22H,13-14,16H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1
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PubMed
n/an/a 9.90E+3n/an/an/an/a5.522



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Bioorg Med Chem Lett 16: 2549-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.104
BindingDB Entry DOI: 10.7270/Q2XG9PFB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19752
PNG
(benzyl N-[(1S)-1-{[(1S)-1-cyano-2-(4-methylphenyl)...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(C)cc1)C#N
Show InChI InChI=1S/C24H29N3O3/c1-17(2)13-22(27-24(29)30-16-20-7-5-4-6-8-20)23(28)26-21(15-25)14-19-11-9-18(3)10-12-19/h4-12,17,21-22H,13-14,16H2,1-3H3,(H,26,28)(H,27,29)/t21-,22-/m0/s1
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n/an/a 48n/an/an/an/a7.022



Novartis Pharmaceuticals



Assay Description
The substrate hydrolysis with or without inhibitor was monitored at an excitation wavelength of 360nm and an emission wavelength of 460 nm on a fluor...


Bioorg Med Chem Lett 16: 2549-54 (2006)


Article DOI: 10.1016/j.bmcl.2006.01.104
BindingDB Entry DOI: 10.7270/Q2XG9PFB
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens-Homo sapiens (Human))
BDBM50014577
PNG
(CHEMBL286722 | MDL-2170 | Z-Val-Phe-H | [(S)-1-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Calpain 1 by [3H]-acetyl-casein assay


Bioorg Med Chem Lett 5: 393-398 (1995)


Article DOI: 10.1016/0960-894X(95)00042-R
BindingDB Entry DOI: 10.7270/Q2WQ03R1
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50014577
PNG
(CHEMBL286722 | MDL-2170 | Z-Val-Phe-H | [(S)-1-((S...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibition of intracellular Calpain-I receptor using intact cell assay system


J Med Chem 41: 2663-6 (1998)


Article DOI: 10.1021/jm980035y
BindingDB Entry DOI: 10.7270/Q2S46SNF
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (human))
BDBM50022880
PNG
(1N-[1-[1-formyl-3-methyl-(1S)-butylcarbamoyl]-(1S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C=O
Show InChI InChI=1S/C23H35N3O5/c1-15(2)12-18(14-27)25-20(28)16(3)24-21(29)19(13-17-10-8-7-9-11-17)26-22(30)31-23(4,5)6/h7-11,14-16,18-19H,12-13H2,1-6H3,(H,24,29)(H,25,28)(H,26,30)/t16-,18-,19-/m0/s1
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n/an/a 2.00E+4n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human renal renin at pH 6


J Med Chem 31: 532-9 (1988)


Article DOI: 10.1021/jm00398a008
BindingDB Entry DOI: 10.7270/Q2NK3D1X
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM23866
PNG
(MDL28170 | Z-Val-Phe-CHO | benzyl N-[(1S)-2-methyl...)
Show SMILES CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C=O
Show InChI InChI=1S/C22H26N2O4/c1-16(2)20(24-22(27)28-15-18-11-7-4-8-12-18)21(26)23-19(14-25)13-17-9-5-3-6-10-17/h3-12,14,16,19-20H,13,15H2,1-2H3,(H,23,26)(H,24,27)
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n/an/a 150n/an/an/an/an/an/a



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

Activity Spreadsheet -- ITC Data from BindingDB

Found 2 hits for monomerid = 50022594,19752,23866,32904,36238,36239,50014577,50022880,50030361,50040000,50040006,50040007,50040009,50042393,50042396
Cell (A)Syringe (B)Cell
Links
Syringe
Links
Cell + Syr
Links
ΔG°
kcal/mole
-TΔS°
kcal/mole
ΔH°
kcal/mole
log KpHTemp
°C
BDBM36126
JPEG
BDBM36238
JPEG
CHEBI
MMDB
PC cid
PC sid
PC cid
PC sid
-2.322.41-4.731.716.9025



Japan Science and Technology Agency





J Org Chem 68: 5228-35 (2003)

BDBM36126
JPEG
BDBM36239
JPEG
CHEBI
MMDB
PC cid
PC sid
PC cid
PC sid
-2.411.79-4.201.776.9025



Japan Science and Technology Agency





J Org Chem 68: 5228-35 (2003)