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Compile Data Set for Download or QSAR

Found 114 hits of Enz. Inhib. data with enzyme = 'Cathepsin K' and Substrate = 'BDBM19485'   
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))
BDBM19770
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25-/m0/s1
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PubMed
0.00990 -14.9n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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0.0410 -14.0n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19775
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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0.140 -13.3n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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PubMed
0.160 -13.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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=1S/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-/m0/s1
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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)
Cathepsin K


(Homo sapiens (human))
BDBM19780
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21+/m1/s1
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1.40 -11.9n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19771
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1[C@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20+,25+/m1/s1
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1.5 -11.9n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19813
PNG
(benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(qui...)
Show SMILES CC(C)C[C@@H](CN1CC(NC(=O)[C@H](CC(C)C)NC(=O)c2ccc3cccnc3c2)C(=O)C1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C34H43N5O5/c1-22(2)15-27(36-34(43)44-21-24-9-6-5-7-10-24)18-39-19-30(31(40)20-39)38-33(42)29(16-23(3)4)37-32(41)26-13-12-25-11-8-14-35-28(25)17-26/h5-14,17,22-23,27,29-30H,15-16,18-21H2,1-4H3,(H,36,43)(H,37,41)(H,38,42)/t27-,29-,30?/m0/s1
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1.60 -11.9n/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))
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=1S/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-/m0/s1
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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=1S/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?/m0/s1
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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))
BDBM19779
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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2.5 -11.6n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
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=1S/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-/m0/s1
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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))
BDBM19781
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21-/m0/s1
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4 -11.3n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19777
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21-/m0/s1
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4.5 -11.3n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Rattus norvegicus)
BDBM19778
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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8n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19815
PNG
((2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-12(2)9-15(19(24)21-14-7-8-26-11-16(14)23)22-20(25)18-10-13-5-3-4-6-17(13)27-18/h3-6,10,12,14-15H,7-9,11H2,1-2H3,(H,21,24)(H,22,25)/t14?,15-/m0/s1
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11 -10.7n/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
Cathepsin K


(Homo sapiens (human))
BDBM19772
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1[C@@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20-,25+/m0/s1
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19 -10.4n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19774
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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29 -10.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19776
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21+/m1/s1
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30 -10.2n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19773
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1[C@H](C)CCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-20(29-27(34)23-15-19-8-4-5-9-22(19)37-23)26(33)30-25-18(3)11-13-31(16-21(25)32)38(35,36)24-10-6-7-12-28-24/h4-10,12,15,17-18,20,25H,11,13-14,16H2,1-3H3,(H,29,34)(H,30,33)/t18-,20+,25-/m1/s1
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42 -9.96n/an/an/an/an/a5.522



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin K


(Homo sapiens (human))
BDBM19804
PNG
((2S)-4-methyl-N-(4-oxooxolan-3-yl)-2-(quinolin-2-y...)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C20H23N3O4/c1-12(2)9-16(20(26)23-17-10-27-11-18(17)24)22-19(25)15-8-7-13-5-3-4-6-14(13)21-15/h3-8,12,16-17H,9-11H2,1-2H3,(H,22,25)(H,23,26)/t16-,17?/m0/s1
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44 -9.93n/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
Cathepsin K


(Homo sapiens (human))
BDBM19797
PNG
(CHEMBL301683 | acyclic alkoxymethyl ketone inhibit...)
Show SMILES COCC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C19H28N2O5/c1-13(2)10-16(18(23)20-14(3)17(22)12-25-4)21-19(24)26-11-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3,(H,20,23)(H,21,24)/t14-,16-/m0/s1
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60 -9.75n/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


(Rattus norvegicus)
BDBM19769
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1
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60n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Rattus norvegicus)
BDBM19775
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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73n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
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=1S/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?/m0/s1
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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 K


(Homo sapiens (human))
BDBM19798
PNG
(3-amidotetrahydrofuran-4-one, 3 | CHEMBL61805 | be...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1=O
Show InChI InChI=1S/C18H24N2O5/c1-12(2)8-14(17(22)19-15-10-24-11-16(15)21)20-18(23)25-9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15?/m0/s1
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140 -9.25n/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))
BDBM19799
PNG
(4-amidotetrahydropyran-3-one, 4 | benzyl N-[(1S)-3...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1=O
Show InChI InChI=1S/C19H26N2O5/c1-13(2)10-16(18(23)20-15-8-9-25-12-17(15)22)21-19(24)26-11-14-6-4-3-5-7-14/h3-7,13,15-16H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-/m0/s1
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150 -9.21n/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))
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=1S/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-/m0/s1
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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=1S/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-/m0/s1
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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=1S/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?/m0/s1
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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 K


(Rattus norvegicus)
BDBM19780
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21+/m1/s1
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430n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19481
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11b | N-[(2S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C(C)C
Show InChI InChI=1S/C18H25N5OS/c1-5-6-7-15(10-19)23-11-16(21-22-23)18(4,13(2)3)20-17(24)14-8-9-25-12-14/h8-9,11-13,15H,5-7H2,1-4H3,(H,20,24)/t15-,18-/m0/s1
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430 -9.03n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19816
PNG
((2S)-2-(1-benzothiophen-2-ylformamido)-4-methyl-N-...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC1COCCC1=O
Show InChI InChI=1S/C20H24N2O4S/c1-12(2)9-14(19(24)22-15-11-26-8-7-16(15)23)21-20(25)18-10-13-5-3-4-6-17(13)27-18/h3-6,10,12,14-15H,7-9,11H2,1-2H3,(H,21,25)(H,22,24)/t14-,15?/m0/s1
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560 -8.44n/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


(Rattus norvegicus)
BDBM19777
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21-/m0/s1
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660n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM19779
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21-/m0/s1
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680n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM19781
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1CC[C@H](C)N(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21-/m0/s1
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790n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19479
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11a | N-[(2S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C20H27N5O/c1-5-6-12-17(13-21)25-14-18(23-24-25)20(4,15(2)3)22-19(26)16-10-8-7-9-11-16/h7-11,14-15,17H,5-6,12H2,1-4H3,(H,22,26)/t17-,20-/m0/s1
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880 -8.59n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19802
PNG
(alcohol, 13 | benzyl N-[(1S)-1-[(4-hydroxyoxolan-3...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1COCC1O
Show InChI InChI=1S/C18H26N2O5/c1-12(2)8-14(17(22)19-15-10-24-11-16(15)21)20-18(23)25-9-13-6-4-3-5-7-13/h3-7,12,14-16,21H,8-11H2,1-2H3,(H,19,22)(H,20,23)/t14-,15?,16?/m0/s1
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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 K


(Rattus norvegicus)
BDBM19776
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H]1C[C@@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20-,21+/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Rattus norvegicus)
BDBM19774
PNG
((2S)-2-(1-benzofuran-2-ylformamido)-4-methyl-N-[(4...)
Show SMILES CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1C[C@@H](C)CN(CC1=O)S(=O)(=O)c1ccccn1
Show InChI InChI=1S/C27H32N4O6S/c1-17(2)12-21(30-27(34)24-14-19-8-4-5-9-23(19)37-24)26(33)29-20-13-18(3)15-31(16-22(20)32)38(35,36)25-10-6-7-11-28-25/h4-11,14,17-18,20-21H,12-13,15-16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



GSK



Assay Description
Potential inhibitors were evaluated using the progress curve method. Assays were carried out in the presence of variable concentrations of test compo...


J Med Chem 49: 1597-612 (2006)


Article DOI: 10.1021/jm050915u
BindingDB Entry DOI: 10.7270/Q2SQ8XP5
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19803
PNG
(alcohol, 14 | benzyl N-[(1S)-1-[(3-hydroxyoxan-4-y...)
Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC1CCOCC1O
Show InChI InChI=1S/C19H28N2O5/c1-13(2)10-16(18(23)20-15-8-9-25-12-17(15)22)21-19(24)26-11-14-6-4-3-5-7-14/h3-7,13,15-17,22H,8-12H2,1-2H3,(H,20,23)(H,21,24)/t15?,16-,17?/m0/s1
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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 K


(Homo sapiens (human))
BDBM19488
PNG
(2-{2-[2,3-difluoro-4-(2-methylpropyl)phenyl]phenox...)
Show SMILES CC(C)Cc1ccc(c(F)c1F)-c1ccccc1OCC=O
Show InChI InChI=1S/C18H18F2O2/c1-12(2)11-13-7-8-15(18(20)17(13)19)14-5-3-4-6-16(14)22-10-9-21/h3-9,12H,10-11H2,1-2H3
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1.24E+3 -8.38n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 50: 2693-9 (2007)


Article DOI: 10.1021/jm070111+
BindingDB Entry DOI: 10.7270/Q2BP012X
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19487
PNG
(2-[2-(2,3-difluoro-4-propylphenyl)phenoxy]acetalde...)
Show SMILES CCCc1ccc(c(F)c1F)-c1ccccc1OCC=O
Show InChI InChI=1S/C17H16F2O2/c1-2-5-12-8-9-14(17(19)16(12)18)13-6-3-4-7-15(13)21-11-10-20/h3-4,6-10H,2,5,11H2,1H3
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1.28E+3 -8.36n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 50: 2693-9 (2007)


Article DOI: 10.1021/jm070111+
BindingDB Entry DOI: 10.7270/Q2BP012X
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19486
PNG
(2-[2-(2,3,4-trifluorophenyl)phenoxy]acetaldehyde |...)
Show SMILES Fc1ccc(c(F)c1F)-c1ccccc1OCC=O
Show InChI InChI=1S/C14H9F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-7H,8H2
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1.51E+3 -8.25n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 50: 2693-9 (2007)


Article DOI: 10.1021/jm070111+
BindingDB Entry DOI: 10.7270/Q2BP012X
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19483
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11d | N-[(1S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CCCCC1
Show InChI InChI=1S/C21H29N5OS/c1-3-4-10-18(13-22)26-14-19(24-25-26)21(2,17-8-6-5-7-9-17)23-20(27)16-11-12-28-15-16/h11-12,14-15,17-18H,3-10H2,1-2H3,(H,23,27)/t18-,21-/m0/s1
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1.70E+3 -8.18n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
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=1S/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-/m0/s1
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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))
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=1S/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-/m0/s1
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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))
BDBM19482
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11c | N-[(1S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C1CCCCC1
Show InChI InChI=1S/C23H31N5O/c1-3-4-15-20(16-24)28-17-21(26-27-28)23(2,19-13-9-6-10-14-19)25-22(29)18-11-7-5-8-12-18/h5,7-8,11-12,17,19-20H,3-4,6,9-10,13-15H2,1-2H3,(H,25,29)/t20-,23-/m0/s1
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>1.00E+4>-7.09n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19484
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11e | N-[(1S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccsc1)C1CC[C@H](C)CC1
Show InChI InChI=1S/C22H31N5OS/c1-4-5-6-19(13-23)27-14-20(25-26-27)22(3,18-9-7-16(2)8-10-18)24-21(28)17-11-12-29-15-17/h11-12,14-16,18-19H,4-10H2,1-3H3,(H,24,28)/t16-,18?,19-,22-/m0/s1
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>1.50E+4>-6.84n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM19736
PNG
(2-Cyano-pyrimidine, 17a | 2-cyano-4-[(2,2-dimethyl...)
Show SMILES COc1ccc(CCNC(=O)c2cnc(nc2NCC(C)(C)C)C#N)cc1
Show InChI InChI=1S/C20H25N5O2/c1-20(2,3)13-24-18-16(12-23-17(11-21)25-18)19(26)22-10-9-14-5-7-15(27-4)8-6-14/h5-8,12H,9-10,13H2,1-4H3,(H,22,26)(H,23,24,25)
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n/an/a<0.00300n/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...


J Med Chem 50: 591-4 (2007)


Article DOI: 10.1021/jm0613525
BindingDB Entry DOI: 10.7270/Q22805X5
More data for this
Ligand-Target Pair
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