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PubMed code 26280490

Compile data set for download or QSAR
Found 17 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cathepsin K


(Homo sapiens (Human))
BDBM19855
PNG
(Balicatib | CHEMBL371064 | N-[1-(cyanomethylcarbam...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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PubMed
1.40n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (Human))
BDBM50114048
PNG
(CHEMBL3605410)
Show SMILES Nc1cc(Br)ccc1C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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10n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50114047
PNG
(CHEMBL3605409)
Show SMILES Nc1cc(Cl)ccc1C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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16n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50114024
PNG
(CHEMBL3605413)
Show SMILES Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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22n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50114027
PNG
(CHEMBL3605414)
Show SMILES Fc1cc(ccc1NC(=O)N1CCCCC1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H28FN5O3/c23-17-15-16(7-8-18(17)26-21(31)28-13-5-2-6-14-28)19(29)27-22(9-3-1-4-10-22)20(30)25-12-11-24/h7-8,15H,1-6,9-10,12-14H2,(H,25,30)(H,26,31)(H,27,29)
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55n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50114023
PNG
(CHEMBL3605408)
Show SMILES CCC(CC)C(=O)Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29FN4O3/c1-3-15(4-2)19(28)26-18-9-8-16(14-17(18)23)20(29)27-22(10-6-5-7-11-22)21(30)25-13-12-24/h8-9,14-15H,3-7,10-11,13H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)
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70n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50114050
PNG
(CHEMBL3605412)
Show SMILES [O-][N+](=O)c1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H17FN4O4/c17-12-10-11(4-5-13(12)21(24)25)14(22)20-16(6-2-1-3-7-16)15(23)19-9-8-18/h4-5,10H,1-3,6-7,9H2,(H,19,23)(H,20,22)
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114n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50114049
PNG
(CHEMBL3605411)
Show SMILES FC(F)(F)C(=O)Nc1cc(Cl)ccc1C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C18H18ClF3N4O3/c19-11-4-5-12(13(10-11)25-16(29)18(20,21)22)14(27)26-17(6-2-1-3-7-17)15(28)24-9-8-23/h4-5,10H,1-3,6-7,9H2,(H,24,28)(H,25,29)(H,26,27)
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>500n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-K using Z-Gly-Pro-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM19855
PNG
(Balicatib | CHEMBL371064 | N-[1-(cyanomethylcarbam...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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503n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50114024
PNG
(CHEMBL3605413)
Show SMILES Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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720n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50114027
PNG
(CHEMBL3605414)
Show SMILES Fc1cc(ccc1NC(=O)N1CCCCC1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H28FN5O3/c23-17-15-16(7-8-18(17)26-21(31)28-13-5-2-6-14-28)19(29)27-22(9-3-1-4-10-22)20(30)25-12-11-24/h7-8,15H,1-6,9-10,12-14H2,(H,25,30)(H,26,31)(H,27,29)
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1.00E+3n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50114049
PNG
(CHEMBL3605411)
Show SMILES FC(F)(F)C(=O)Nc1cc(Cl)ccc1C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C18H18ClF3N4O3/c19-11-4-5-12(13(10-11)25-16(29)18(20,21)22)14(27)26-17(6-2-1-3-7-17)15(28)24-9-8-23/h4-5,10H,1-3,6-7,9H2,(H,24,28)(H,25,29)(H,26,27)
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1.20E+3n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50114023
PNG
(CHEMBL3605408)
Show SMILES CCC(CC)C(=O)Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29FN4O3/c1-3-15(4-2)19(28)26-18-9-8-16(14-17(18)23)20(29)27-22(10-6-5-7-11-22)21(30)25-13-12-24/h8-9,14-15H,3-7,10-11,13H2,1-2H3,(H,25,30)(H,26,28)(H,27,29)
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4.00E+3n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50114024
PNG
(CHEMBL3605413)
Show SMILES Nc1ccc(cc1F)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19FN4O2/c17-12-10-11(4-5-13(12)19)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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5.00E+3n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50114047
PNG
(CHEMBL3605409)
Show SMILES Nc1cc(Cl)ccc1C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19ClN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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1.00E+4n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50114048
PNG
(CHEMBL3605410)
Show SMILES Nc1cc(Br)ccc1C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
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1.10E+4n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19855
PNG
(Balicatib | CHEMBL371064 | N-[1-(cyanomethylcarbam...)
Show SMILES CCCN1CCN(CC1)c1ccc(cc1)C(=O)NC1(CCCCC1)C(=O)NCC#N
Show InChI InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
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6.50E+4n/an/an/an/an/an/an/an/a



National Institute of Chemistry

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin-S using Z-Phe-Val-Arg-AMC as substrate preincubated for 30 mins measured after 10 mins by fluorescence assay


J Med Chem 58: 6928-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00746
BindingDB Entry DOI: 10.7270/Q2BK1F44
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%