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PubMed code 19773165

Compile data set for download or QSAR
Found 28 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 S


(Homo sapiens (Human))		BDBM33999
PNG
(arylalkyne pyrazole-based compound, 33)
Show SMILES COC(=O)C(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C30H30Cl2N4O4/c1-39-30(38)29(37)35-14-11-27-25(20-35)28(33-36(27)13-2-12-34-15-17-40-18-16-34)23-7-10-26(32)22(19-23)6-3-21-4-8-24(31)9-5-21/h4-5,7-10,19H,2,11-18,20H2,1H3
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n/an/a 40n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM34000
PNG
(tetrahydropyrido-pyrazole, 1)
Show SMILES COC(=O)C(=O)N1CCc2c(C1)c(nn2CC(O)CN1CCN(CC1)c1ccccc1C#N)-c1ccc(Cl)c(C)c1
Show InChI InChI=1S/C30H33ClN6O4/c1-20-15-21(7-8-25(20)31)28-24-19-36(29(39)30(40)41-2)10-9-27(24)37(33-28)18-23(38)17-34-11-13-35(14-12-34)26-6-4-3-5-22(26)16-32/h3-8,15,23,38H,9-14,17-19H2,1-2H3
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n/an/a 120n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33994
PNG
(arylalkyne pyrazole-based compound, 28)
Show SMILES Clc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)C(=O)c1ccccn1
Show InChI InChI=1S/C33H31Cl2N5O2/c34-27-10-6-24(7-11-27)5-8-25-22-26(9-12-29(25)35)32-28-23-39(33(41)30-4-1-2-14-36-30)17-13-31(28)40(37-32)16-3-15-38-18-20-42-21-19-38/h1-2,4,6-7,9-12,14,22H,3,13,15-21,23H2
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n/an/a 140n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33987
PNG
(arylalkyne pyrazole-based compound, 18)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C28H30Cl2N4O3S/c1-38(35,36)33-14-11-27-25(20-33)28(31-34(27)13-2-12-32-15-17-37-18-16-32)23-7-10-26(30)22(19-23)6-3-21-4-8-24(29)9-5-21/h4-5,7-10,19H,2,11-18,20H2,1H3
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n/an/a 200n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33998
PNG
(arylalkyne pyrazole-based compound, 32)
Show SMILES OCC(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C29H30Cl2N4O3/c30-24-7-3-21(4-8-24)2-5-22-18-23(6-9-26(22)31)29-25-19-34(28(37)20-36)13-10-27(25)35(32-29)12-1-11-33-14-16-38-17-15-33/h3-4,6-9,18,36H,1,10-17,19-20H2
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n/an/a 220n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))		BDBM33988
PNG
(arylalkyne pyrazole-based compound, 19)
Show SMILES Cc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C29H33ClN4O3S/c1-22-4-6-23(7-5-22)8-9-24-20-25(10-11-27(24)30)29-26-21-33(38(2,35)36)15-12-28(26)34(31-29)14-3-13-32-16-18-37-19-17-32/h4-7,10-11,20H,3,12-19,21H2,1-2H3
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n/an/a 280n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33989
PNG
(arylalkyne pyrazole-based compound, 20)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H30ClF3N4O3S/c1-41(38,39)36-14-11-27-25(20-36)28(34-37(27)13-2-12-35-15-17-40-18-16-35)23-7-10-26(30)22(19-23)6-3-21-4-8-24(9-5-21)29(31,32)33/h4-5,7-10,19H,2,11-18,20H2,1H3
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n/an/a 280n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33997
PNG
(arylalkyne pyrazole-based compound, 31)
Show SMILES CC(=O)OCC(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)cc1
Show InChI InChI=1S/C31H32Cl2N4O4/c1-22(38)41-21-30(39)36-14-11-29-27(20-36)31(34-37(29)13-2-12-35-15-17-40-18-16-35)25-7-10-28(33)24(19-25)6-3-23-4-8-26(32)9-5-23/h4-5,7-10,19H,2,11-18,20-21H2,1H3
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n/an/a 280n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33996
PNG
(arylalkyne pyrazole-based compound, 30)
Show SMILES Clc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)C(=O)C1CCCO1
Show InChI InChI=1S/C32H34Cl2N4O3/c33-26-9-5-23(6-10-26)4-7-24-21-25(8-11-28(24)34)31-27-22-37(32(39)30-3-1-18-41-30)15-12-29(27)38(35-31)14-2-13-36-16-19-40-20-17-36/h5-6,8-11,21,30H,1-3,12-20,22H2
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n/an/a 310n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33993
PNG
(arylalkyne pyrazole-based compound, 24)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C28H29Cl3N4O3S/c1-39(36,37)34-12-9-27-23(19-34)28(32-35(27)11-2-10-33-13-15-38-16-14-33)22-6-8-24(29)21(18-22)5-3-20-4-7-25(30)26(31)17-20/h4,6-8,17-18H,2,9-16,19H2,1H3
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n/an/a 320n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33995
PNG
(arylalkyne pyrazole-based compound, 29)
Show SMILES Clc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)C(=O)c1ccco1
Show InChI InChI=1S/C32H30Cl2N4O3/c33-26-9-5-23(6-10-26)4-7-24-21-25(8-11-28(24)34)31-27-22-37(32(39)30-3-1-18-41-30)15-12-29(27)38(35-31)14-2-13-36-16-19-40-20-17-36/h1,3,5-6,8-11,18,21H,2,12-17,19-20,22H2
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n/an/a 330n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33991
PNG
(arylalkyne pyrazole-based compound, 22)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(N)cc1
Show InChI InChI=1S/C28H32ClN5O3S/c1-38(35,36)33-14-11-27-25(20-33)28(31-34(27)13-2-12-32-15-17-37-18-16-32)23-7-10-26(29)22(19-23)6-3-21-4-8-24(30)9-5-21/h4-5,7-10,19H,2,11-18,20,30H2,1H3
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n/an/a 430n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33990
PNG
(arylalkyne pyrazole-based compound, 21)
Show SMILES COc1ccc(cc1)C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C29H33ClN4O4S/c1-37-25-9-5-22(6-10-25)4-7-23-20-24(8-11-27(23)30)29-26-21-33(39(2,35)36)15-12-28(26)34(31-29)14-3-13-32-16-18-38-19-17-32/h5-6,8-11,20H,3,12-19,21H2,1-2H3
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n/an/a 480n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33992
PNG
(arylalkyne pyrazole-based compound, 23)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C29H31ClN4O5S/c1-40(37,38)33-14-11-27-25(20-33)28(31-34(27)13-2-12-32-15-17-39-18-16-32)24-9-10-26(30)23(19-24)8-5-21-3-6-22(7-4-21)29(35)36/h3-4,6-7,9-10,19H,2,11-18,20H2,1H3,(H,35,36)
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n/an/a 510n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33984
PNG
(arylalkyne pyrazole-based compound, 15)
Show SMILES COc1ccccc1C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C29H33ClN4O4S/c1-37-28-7-4-3-6-22(28)8-9-23-20-24(10-11-26(23)30)29-25-21-33(39(2,35)36)15-12-27(25)34(31-29)14-5-13-32-16-18-38-19-17-32/h3-4,6-7,10-11,20H,5,12-19,21H2,1-2H3
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n/an/a 550n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33977
PNG
(arylalkyne pyrazole-based compound, 8)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccccc1
Show InChI InChI=1S/C28H31ClN4O3S/c1-37(34,35)32-15-12-27-25(21-32)28(30-33(27)14-5-13-31-16-18-36-19-17-31)24-10-11-26(29)23(20-24)9-8-22-6-3-2-4-7-22/h2-4,6-7,10-11,20H,5,12-19,21H2,1H3
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n/an/a 610n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33985
PNG
(arylalkyne pyrazole-based compound, 16)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1cccc(Cl)c1
Show InChI InChI=1S/C28H30Cl2N4O3S/c1-38(35,36)33-13-10-27-25(20-33)28(31-34(27)12-3-11-32-14-16-37-17-15-32)23-8-9-26(30)22(19-23)7-6-21-4-2-5-24(29)18-21/h2,4-5,8-9,18-19H,3,10-17,20H2,1H3
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n/an/a 700n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33981
PNG
(arylalkyne pyrazole-based compound, 12)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccccc1Cl
Show InChI InChI=1S/C28H30Cl2N4O3S/c1-38(35,36)33-14-11-27-24(20-33)28(31-34(27)13-4-12-32-15-17-37-18-16-32)23-9-10-26(30)22(19-23)8-7-21-5-2-3-6-25(21)29/h2-3,5-6,9-10,19H,4,11-18,20H2,1H3
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n/an/a 720n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33978
PNG
(arylalkyne pyrazole-based compound, 9)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1cccs1
Show InChI InChI=1S/C26H29ClN4O3S2/c1-36(32,33)30-12-9-25-23(19-30)26(28-31(25)11-3-10-29-13-15-34-16-14-29)21-6-8-24(27)20(18-21)5-7-22-4-2-17-35-22/h2,4,6,8,17-18H,3,9-16,19H2,1H3
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n/an/a 790n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33983
PNG
(arylalkyne pyrazole-based compound, 14)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccccc1C(F)(F)F
Show InChI InChI=1S/C29H30ClF3N4O3S/c1-41(38,39)36-14-11-27-24(20-36)28(34-37(27)13-4-12-35-15-17-40-18-16-35)23-9-10-26(30)22(19-23)8-7-21-5-2-3-6-25(21)29(31,32)33/h2-3,5-6,9-10,19H,4,11-18,20H2,1H3
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n/an/a 870n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33982
PNG
(arylalkyne pyrazole-based compound, 13)
Show SMILES Cc1ccccc1C#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C29H33ClN4O3S/c1-22-6-3-4-7-23(22)8-9-24-20-25(10-11-27(24)30)29-26-21-33(38(2,35)36)15-12-28(26)34(31-29)14-5-13-32-16-18-37-19-17-32/h3-4,6-7,10-11,20H,5,12-19,21H2,1-2H3
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n/an/a 1.10E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33979
PNG
(arylalkyne pyrazole-based compound, 10)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1ccsc1
Show InChI InChI=1S/C26H29ClN4O3S2/c1-36(32,33)30-11-7-25-23(18-30)26(28-31(25)10-2-9-29-12-14-34-15-13-29)22-5-6-24(27)21(17-22)4-3-20-8-16-35-19-20/h5-6,8,16-17,19H,2,7,9-15,18H2,1H3
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n/an/a 1.50E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33986
PNG
(arylalkyne pyrazole-based compound, 17)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C29H30ClF3N4O3S/c1-41(38,39)36-13-10-27-25(20-36)28(34-37(27)12-3-11-35-14-16-40-17-15-35)23-8-9-26(30)22(19-23)7-6-21-4-2-5-24(18-21)29(31,32)33/h2,4-5,8-9,18-19H,3,10-17,20H2,1H3
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n/an/a 1.50E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33976
PNG
(arylalkyne pyrazole-based compound, 7)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#CC1CCCCC1
Show InChI InChI=1S/C28H37ClN4O3S/c1-37(34,35)32-15-12-27-25(21-32)28(30-33(27)14-5-13-31-16-18-36-19-17-31)24-10-11-26(29)23(20-24)9-8-22-6-3-2-4-7-22/h10-11,20,22H,2-7,12-19,21H2,1H3
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n/an/a 6.70E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33980
PNG
(arylalkyne pyrazole-based compound, 11)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#C
Show InChI InChI=1S/C22H27ClN4O3S/c1-3-17-15-18(5-6-20(17)23)22-19-16-26(31(2,28)29)10-7-21(19)27(24-22)9-4-8-25-11-13-30-14-12-25/h1,5-6,15H,4,7-14,16H2,2H3
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n/an/a 7.40E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33973
PNG
(arylalkyne pyrazole-based compound, 4)
Show SMILES CS(=O)(=O)N1CCc2c(C1)c(nn2CCCN1CCOCC1)-c1ccc(Cl)c(c1)C#CCO
Show InChI InChI=1S/C23H29ClN4O4S/c1-33(30,31)27-10-7-22-20(17-27)23(19-5-6-21(24)18(16-19)4-2-13-29)25-28(22)9-3-8-26-11-14-32-15-12-26/h5-6,16,29H,3,7-15,17H2,1H3
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n/an/a 7.90E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33975
PNG
(arylalkyne pyrazole-based compound, 6)
Show SMILES CC(C)CC#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C26H35ClN4O3S/c1-20(2)6-4-7-21-18-22(8-9-24(21)27)26-23-19-30(35(3,32)33)13-10-25(23)31(28-26)12-5-11-29-14-16-34-17-15-29/h8-9,18,20H,5-6,10-17,19H2,1-3H3
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n/an/a 8.30E+3n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM33974
PNG
(arylalkyne pyrazole-based compound, 5)
Show SMILES CCCCC#Cc1cc(ccc1Cl)-c1nn(CCCN2CCOCC2)c2CCN(Cc12)S(C)(=O)=O
Show InChI InChI=1S/C26H35ClN4O3S/c1-3-4-5-6-8-21-19-22(9-10-24(21)27)26-23-20-30(35(2,32)33)14-11-25(23)31(28-26)13-7-12-29-15-17-34-18-16-29/h9-10,19H,3-5,7,11-18,20H2,1-2H3
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n/an/a 1.10E+4n/an/an/an/a5.023



Johnson & Johnson Pharmaceutical



Assay Description
Enzyme assays were run using fluorescence resonance energy transfer-based substrates, (Aedens)EKARVLAEAA(Dabcyl)K-amide and cathepsin S cleaves betwe...

Bioorg Med Chem Lett 19: 6131-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.014
BindingDB Entry DOI: 10.7270/Q2251GHV
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%