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56 similar compounds to monomer 50098584

Compile data set for download or QSAR
Wt: 334.4
BDBM50291218
Wt: 608.7
BDBM19810
Wt: 622.7
BDBM19811
Wt: 475.6
BDBM19812
Wt: 346.4
BDBM19800
Wt: 360.4
BDBM19801
Wt: 389.4
BDBM19805
Wt: 403.4
BDBM19806
Wt: 594.6
BDBM19807
Wt: 608.7
BDBM19808
Wt: 622.7
BDBM19809
Wt: 503.6
BDBM50042418
Wt: 476.6
BDBM50012999
Wt: 445.5
BDBM50036055
Wt: 474.5
BDBM50036056
Displayed 1 to 15 (of 56 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 52 hits for monomerid = 50291218,19810,19811,19812,19800,19801,19805,19806,19807,19808,19809,50042418,50012999,50036055,50036056   
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 K


(Homo sapiens (Human))
BDBM19808
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)16-26(35-32(41)43-20-24-12-8-6-9-13-24)30(39)34-27-18-37(19-29(27)38)31(40)28(17-23(3)4)36(5)33(42)44-21-25-14-10-7-11-15-25/h6-15,22-23,26-28H,16-21H2,1-5H3,(H,34,39)(H,35,41)/t26-,27?,28-/s2
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0.600 -12.4n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036056
PNG
(CHEMBL424550 | {(S)-1-[(S)-2-((S)-1-Aminooxalyl-2-...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)C(N)=O
Show InChI InChI=1S/C24H34N4O6/c1-14(2)18(20(29)21(25)30)26-22(31)17-11-8-12-28(17)23(32)19(15(3)4)27-24(33)34-13-16-9-6-5-7-10-16/h5-7,9-10,14-15,17-19H,8,11-13H2,1-4H3,(H2,25,30)(H,26,31)(H,27,33)/t17-,18-,19-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN


J Med Chem 38: 76-85 (1995)


Article DOI: 10.1021/jm00001a013
BindingDB Entry DOI: 10.7270/Q2Z60N41
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19811
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H46N4O7/c1-23(2)18-28(36-33(42)44-21-25-12-8-6-9-13-25)31(40)35-27-16-17-38(20-30(27)39)32(41)29(19-24(3)4)37(5)34(43)45-22-26-14-10-7-11-15-26/h6-15,23-24,27-29H,16-22H2,1-5H3,(H,35,40)(H,36,42)/t27?,28-,29-/s2
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1.90 -11.8n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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2n/an/an/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Cathepsin K


Bioorg Med Chem Lett 11: 2951-4 (2001)


Article DOI: 10.1016/s0960-894x(01)00600-x
BindingDB Entry DOI: 10.7270/Q23R0S5W
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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2.30n/an/an/an/an/an/an/an/a



MSD Animal Health Innovation GmbH

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin)


J Med Chem 56: 1478-90 (2013)


Article DOI: 10.1021/jm3013932
BindingDB Entry DOI: 10.7270/Q2W09774
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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2.30n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Affinity for human Cathepsin K


Bioorg Med Chem Lett 12: 2993-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00619-4
BindingDB Entry DOI: 10.7270/Q2W37VPP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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2.30 -11.7n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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2.30n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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2.60 -11.6n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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2.60n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin S


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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8n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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16n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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16n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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39n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Affinity for human Cathepsin L


Bioorg Med Chem Lett 12: 2993-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00619-4
BindingDB Entry DOI: 10.7270/Q2W37VPP
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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39n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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39n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19809
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](N(C)C(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H46N4O7/c1-23(2)17-28(36(5)33(42)44-21-25-13-9-7-10-14-25)31(40)35-27-19-38(20-30(27)39)32(41)29(18-24(3)4)37(6)34(43)45-22-26-15-11-8-12-16-26/h7-16,23-24,27-29H,17-22H2,1-6H3,(H,35,40)/t27?,28-,29-/s2
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49n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19809
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](N(C)C(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H46N4O7/c1-23(2)17-28(36(5)33(42)44-21-25-13-9-7-10-14-25)31(40)35-27-19-38(20-30(27)39)32(41)29(18-24(3)4)37(6)34(43)45-22-26-15-11-8-12-16-26/h7-16,23-24,27-29H,17-22H2,1-6H3,(H,35,40)/t27?,28-,29-/s2
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51n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19812
PNG
([(2S)-1-{3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-...)
Show SMILES C[NH2+][C@@H](CC(C)C)C(=O)N1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
Show InChI InChI=1/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/s2
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77 -9.60n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin S


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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90n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19809
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](N(C)C(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H46N4O7/c1-23(2)17-28(36(5)33(42)44-21-25-13-9-7-10-14-25)31(40)35-27-19-38(20-30(27)39)32(41)29(18-24(3)4)37(6)34(43)45-22-26-15-11-8-12-16-26/h7-16,23-24,27-29H,17-22H2,1-6H3,(H,35,40)/t27?,28-,29-/s2
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180 -9.10n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19806
PNG
(benzyl N-[(1S)-1-[(1-acetyl-3-oxopiperidin-4-yl)ca...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(C)=O
Show InChI InChI=1/C21H29N3O5/c1-14(2)11-18(23-21(28)29-13-16-7-5-4-6-8-16)20(27)22-17-9-10-24(15(3)25)12-19(17)26/h4-8,14,17-18H,9-13H2,1-3H3,(H,22,27)(H,23,28)/t17?,18-/s2
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230 -8.96n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19805
PNG
(benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)c...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(C)=O
Show InChI InChI=1/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/s2
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250 -8.91n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin S


(Homo sapiens (Human))
BDBM19812
PNG
([(2S)-1-{3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-...)
Show SMILES C[NH2+][C@@H](CC(C)C)C(=O)N1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
Show InChI InChI=1/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/s2
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290n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19812
PNG
([(2S)-1-{3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-...)
Show SMILES C[NH2+][C@@H](CC(C)C)C(=O)N1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
Show InChI InChI=1/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/s2
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400n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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440n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19810
PNG
(CHEMBL118449 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C33H44N4O7/c1-22(2)17-27(35-32(41)43-20-24-11-7-5-8-12-24)30(39)34-26-15-16-37(19-29(26)38)31(40)28(18-23(3)4)36-33(42)44-21-25-13-9-6-10-14-25/h5-14,22-23,26-28H,15-21H2,1-4H3,(H,34,39)(H,35,41)(H,36,42)/t26?,27-,28-/s2
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440 -8.58n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19805
PNG
(benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)c...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(C)=O
Show InChI InChI=1/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/s2
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480n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19805
PNG
(benzyl N-[(1S)-1-[(1-acetyl-4-oxopyrrolidin-3-yl)c...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(C)=O
Show InChI InChI=1/C20H27N3O5/c1-13(2)9-16(22-20(27)28-12-15-7-5-4-6-8-15)19(26)21-17-10-23(14(3)24)11-18(17)25/h4-8,13,16-17H,9-12H2,1-3H3,(H,21,26)(H,22,27)/t16-,17?/s2
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580n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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>1.00E+3>-8.10n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Affinity for human Cathepsin B


Bioorg Med Chem Lett 12: 2993-6 (2002)


Article DOI: 10.1016/s0960-894x(02)00619-4
BindingDB Entry DOI: 10.7270/Q2W37VPP
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19807
PNG
(CHEMBL100563 | benzyl N-[(1S)-1-({1-[(2S)-2-{[(ben...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1/C32H42N4O7/c1-21(2)15-25(34-31(40)42-19-23-11-7-5-8-12-23)29(38)33-27-17-36(18-28(27)37)30(39)26(16-22(3)4)35-32(41)43-20-24-13-9-6-10-14-24/h5-14,21-22,25-27H,15-20H2,1-4H3,(H,33,38)(H,34,40)(H,35,41)/t25-,26-,27?/s2
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>1.00E+3n/an/an/an/an/an/an/an/a



SmithKline Beecham Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


J Med Chem 41: 3563-7 (1998)


Article DOI: 10.1021/jm980295f
BindingDB Entry DOI: 10.7270/Q2G15ZZB
More data for this
Ligand-Target Pair
Calpain 1/small subunit 1


(Homo sapiens (Human))
BDBM50042418
PNG
(CHEMBL2370490 | {1-[1-(1-Ethyl-2,3-dioxo-pentylcar...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)CC
Show InChI InChI=1/C27H41N3O6/c1-7-20(24(32)23(31)8-2)28-25(33)21(14-17(3)4)29-26(34)22(15-18(5)6)30-27(35)36-16-19-12-10-9-11-13-19/h9-13,17-18,20-22H,7-8,14-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t20-,21-,22-/s2
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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 and K)


(Homo sapiens (Human))
BDBM19809
PNG
(benzyl N-[(1S)-1-({1-[(2S)-2-{[(benzyloxy)carbonyl...)
Show SMILES CC(C)C[C@H](N(C)C(=O)OCc1ccccc1)C(=O)NC1CN(CC1=O)C(=O)[C@H](CC(C)C)N(C)C(=O)OCc1ccccc1
Show InChI InChI=1/C34H46N4O7/c1-23(2)17-28(36(5)33(42)44-21-25-13-9-7-10-14-25)31(40)35-27-19-38(20-30(27)39)32(41)29(18-24(3)4)37(6)34(43)45-22-26-15-11-8-12-16-26/h7-16,23-24,27-29H,17-22H2,1-6H3,(H,35,40)/t27?,28-,29-/s2
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2.60E+3 -7.54n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50042418
PNG
(CHEMBL2370490 | {1-[1-(1-Ethyl-2,3-dioxo-pentylcar...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)CC
Show InChI InChI=1/C27H41N3O6/c1-7-20(24(32)23(31)8-2)28-25(33)21(14-17(3)4)29-26(34)22(15-18(5)6)30-27(35)36-16-19-12-10-9-11-13-19/h9-13,17-18,20-22H,7-8,14-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t20-,21-,22-/s2
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2.60E+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
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19812
PNG
([(2S)-1-{3-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-...)
Show SMILES C[NH2+][C@@H](CC(C)C)C(=O)N1CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)C(=O)C1
Show InChI InChI=1/C25H38N4O5/c1-16(2)11-19(28-25(33)34-15-18-9-7-6-8-10-18)23(31)27-21-13-29(14-22(21)30)24(32)20(26-5)12-17(3)4/h6-10,16-17,19-21,26H,11-15H2,1-5H3,(H,27,31)(H,28,33)/p+1/t19-,20-,21?/s2
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7.30E+3 -6.93n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036055
PNG
(CHEMBL355477 | benzyl (S)-1-((S)-2-(((S)-4-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
Show InChI InChI=1S/C24H35N3O5/c1-15(2)20(17(5)28)25-22(29)19-12-9-13-27(19)23(30)21(16(3)4)26-24(31)32-14-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,25,29)(H,26,31)/t19-,20-,21-/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



ZENECA Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human neutrophil elastase (HNE) catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala- Ala-Pro-Val-pN


J Med Chem 38: 76-85 (1995)


Article DOI: 10.1021/jm00001a013
BindingDB Entry DOI: 10.7270/Q2Z60N41
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036055
PNG
(CHEMBL355477 | benzyl (S)-1-((S)-2-(((S)-4-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
Show InChI InChI=1S/C24H35N3O5/c1-15(2)20(17(5)28)25-22(29)19-12-9-13-27(19)23(30)21(16(3)4)26-24(31)32-14-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,25,29)(H,26,31)/t19-,20-,21-/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


J Med Chem 54: 2529-91 (2011)


Article DOI: 10.1021/jm1013693
BindingDB Entry DOI: 10.7270/Q24M95PH
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50036055
PNG
(CHEMBL355477 | benzyl (S)-1-((S)-2-(((S)-4-methyl-...)
Show SMILES CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)=O
Show InChI InChI=1S/C24H35N3O5/c1-15(2)20(17(5)28)25-22(29)19-12-9-13-27(19)23(30)21(16(3)4)26-24(31)32-14-18-10-7-6-8-11-18/h6-8,10-11,15-16,19-21H,9,12-14H2,1-5H3,(H,25,29)(H,26,31)/t19-,20-,21-/m0/s1
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8.00E+3n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human neutrophil elastase


Bioorg Med Chem 16: 1562-95 (2008)


Article DOI: 10.1016/j.bmc.2007.11.015
BindingDB Entry DOI: 10.7270/Q21J9BNH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19801
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclohexyl)carbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
Show InChI InChI=1/C20H28N2O4/c1-14(2)12-17(19(24)21-16-10-6-7-11-18(16)23)22-20(25)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,25)/t16?,17-/s2
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>1.00E+4>-6.75n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM19801
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclohexyl)carbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
Show InChI InChI=1/C20H28N2O4/c1-14(2)12-17(19(24)21-16-10-6-7-11-18(16)23)22-20(25)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,25)/t16?,17-/s2
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>1.00E+4>-6.75n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM19800
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclopentyl)carba...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
Show InChI InChI=1/C19H26N2O4/c1-13(2)11-16(18(23)20-15-9-6-10-17(15)22)21-19(24)25-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/s2
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>1.00E+4>-6.75n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19800
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclopentyl)carba...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
Show InChI InChI=1/C19H26N2O4/c1-13(2)11-16(18(23)20-15-9-6-10-17(15)22)21-19(24)25-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/s2
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>1.00E+4>-6.75n/an/an/an/an/a5.522



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19800
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclopentyl)carba...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
Show InChI InChI=1/C19H26N2O4/c1-13(2)11-16(18(23)20-15-9-6-10-17(15)22)21-19(24)25-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19801
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclohexyl)carbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
Show InChI InChI=1/C20H28N2O4/c1-14(2)12-17(19(24)21-16-10-6-7-11-18(16)23)22-20(25)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,25)/t16?,17-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19800
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclopentyl)carba...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCC1=O
Show InChI InChI=1/C19H26N2O4/c1-13(2)11-16(18(23)20-15-9-6-10-17(15)22)21-19(24)25-12-14-7-4-3-5-8-14/h3-5,7-8,13,15-16H,6,9-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19801
PNG
(benzyl N-[(1S)-3-methyl-1-[(2-oxocyclohexyl)carbam...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1=O
Show InChI InChI=1/C20H28N2O4/c1-14(2)12-17(19(24)21-16-10-6-7-11-18(16)23)22-20(25)26-13-15-8-4-3-5-9-15/h3-5,8-9,14,16-17H,6-7,10-13H2,1-2H3,(H,21,24)(H,22,25)/t16?,17-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



GSK



Assay Description
Assays were carried out in the presence of variable concentrations of test compound. Reactions were initiated by addition of enzyme to buffered solut...


J Med Chem 44: 725-36 (2001)


Article DOI: 10.1021/jm000320t
BindingDB Entry DOI: 10.7270/Q2J67F6C
More data for this
Ligand-Target Pair
Cathepsin B


(Bos taurus (bovine))
BDBM50042418
PNG
(CHEMBL2370490 | {1-[1-(1-Ethyl-2,3-dioxo-pentylcar...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)CC
Show InChI InChI=1/C27H41N3O6/c1-7-20(24(32)23(31)8-2)28-25(33)21(14-17(3)4)29-26(34)22(15-18(5)6)30-27(35)36-16-19-12-10-9-11-13-19/h9-13,17-18,20-22H,7-8,14-16H2,1-6H3,(H,28,33)(H,29,34)(H,30,35)/t20-,21-,22-/s2
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2.20E+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
Trypsin-1


(Homo sapiens (Human))
BDBM50012999
PNG
(CHEMBL2371642 | {1-[1-(4-Amino-1-formyl-butylcarba...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C=O
Show InChI InChI=1/C25H40N4O5/c1-17(2)13-21(23(31)27-20(15-30)11-8-12-26)28-24(32)22(14-18(3)4)29-25(33)34-16-19-9-6-5-7-10-19/h5-7,9-10,15,17-18,20-22H,8,11-14,16,26H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21-,22-/s2
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n/an/a 4.00E+5n/an/an/an/an/an/a



University of Arkansas

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of trypsin.(no inhibition at 400 microM)


J Med Chem 33: 86-93 (1990)


Article DOI: 10.1021/jm00163a014
BindingDB Entry DOI: 10.7270/Q2028QHR
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50291218
PNG
(CHEMBL2371036 | [(S)-1-(1-Formyl-propylcarbamoyl)-...)
Show SMILES CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O
Show InChI InChI=1S/C18H26N2O4/c1-4-15(11-21)19-17(22)16(10-13(2)3)20-18(23)24-12-14-8-6-5-7-9-14/h5-9,11,13,15-16H,4,10,12H2,1-3H3,(H,19,22)(H,20,23)/t15-,16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity evaluated against recombinant human calpain 1


Bioorg Med Chem Lett 7: 539-544 (1997)


Article DOI: 10.1016/S0960-894X(97)00063-2
BindingDB Entry DOI: 10.7270/Q2W37WBM
More data for this
Ligand-Target Pair
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