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Compile Data Set for Download or QSAR

Found 8 hits of Enz. Inhib. data with enzyme = 'Cathepsin S' and Substrate = 'BDBM19480'   
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 S


(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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Article
PubMed
9.60 -11.4n/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 S


(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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Article
PubMed
15 -11.1n/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 S


(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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PubMed
18 -11.0n/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 S


(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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PubMed
48.7 -10.4n/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 S


(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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Article
PubMed
200 -9.50n/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 S


(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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Article
PubMed
420 -9.04n/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 S


(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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490 -8.95n/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 S


(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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PubMed
1.20E+3 -8.40n/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