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PubMed code 15261289

Compile data set for download or QSAR
Found 38 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))		BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150525
PNG
(4-Methyl-2-(4''-piperazin-1-yl-biphenyl-3-ylamino)...)
Show SMILES CC(C)C[C@H](Nc1cccc(c1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)16-23(24(30)27-11-10-25)28-21-5-3-4-20(17-21)19-6-8-22(9-7-19)29-14-12-26-13-15-29/h3-9,17-18,23,26,28H,11-16H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150524
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-2-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccccc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-22-6-4-3-5-21(22)19-7-9-20(10-8-19)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))		BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1 |r|
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1 |r|
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50150525
PNG
(4-Methyl-2-(4''-piperazin-1-yl-biphenyl-3-ylamino)...)
Show SMILES CC(C)C[C@H](Nc1cccc(c1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)16-23(24(30)27-11-10-25)28-21-5-3-4-20(17-21)19-6-8-22(9-7-19)29-14-12-26-13-15-29/h3-9,17-18,23,26,28H,11-16H2,1-2H3,(H,27,30)/t23-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50150532
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-4-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin B

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150532
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-4-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50150532
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-4-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150527
PNG
(2-(4-Bromo-thiophen-3-ylamino)-4-methyl-pentanoic ...)
Show SMILES CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N
Show InChI InChI=1S/C12H16BrN3OS/c1-8(2)5-10(12(17)15-4-3-14)16-11-7-18-6-9(11)13/h6-8,10,16H,4-5H2,1-2H3,(H,15,17)/t10-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150536
PNG
(2-(2-Bromo-phenylamino)-4-methyl-pentanoic acid cy...)
Show SMILES CC(C)CC(Nc1ccccc1Br)C(=O)NCC#N
Show InChI InChI=1S/C14H18BrN3O/c1-10(2)9-13(14(19)17-8-7-16)18-12-6-4-3-5-11(12)15/h3-6,10,13,18H,8-9H2,1-2H3,(H,17,19)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150526
PNG
(2-(3-Bromo-phenylamino)-4-methyl-pentanoic acid cy...)
Show SMILES CC(C)CC(Nc1cccc(Br)c1)C(=O)NCC#N
Show InChI InChI=1S/C14H18BrN3O/c1-10(2)8-13(14(19)17-7-6-16)18-12-5-3-4-11(15)9-12/h3-5,9-10,13,18H,7-8H2,1-2H3,(H,17,19)
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50150525
PNG
(4-Methyl-2-(4''-piperazin-1-yl-biphenyl-3-ylamino)...)
Show SMILES CC(C)C[C@H](Nc1cccc(c1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)16-23(24(30)27-11-10-25)28-21-5-3-4-20(17-21)19-6-8-22(9-7-19)29-14-12-26-13-15-29/h3-9,17-18,23,26,28H,11-16H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin B

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50150525
PNG
(4-Methyl-2-(4''-piperazin-1-yl-biphenyl-3-ylamino)...)
Show SMILES CC(C)C[C@H](Nc1cccc(c1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)16-23(24(30)27-11-10-25)28-21-5-3-4-20(17-21)19-6-8-22(9-7-19)29-14-12-26-13-15-29/h3-9,17-18,23,26,28H,11-16H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin L

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50150532
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-4-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccc(cc1)-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-21-7-3-19(4-8-21)20-5-9-22(10-6-20)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin L

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin B

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50150524
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-2-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccccc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-22-6-4-3-5-21(22)19-7-9-20(10-8-19)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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n/an/a 158n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50150527
PNG
(2-(4-Bromo-thiophen-3-ylamino)-4-methyl-pentanoic ...)
Show SMILES CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N
Show InChI InChI=1S/C12H16BrN3OS/c1-8(2)5-10(12(17)15-4-3-14)16-11-7-18-6-9(11)13/h6-8,10,16H,4-5H2,1-2H3,(H,15,17)/t10-/m0/s1
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n/an/a 158n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin B

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150529
PNG
(2-(4-Bromo-phenylamino)-4-methyl-pentanoic acid cy...)
Show SMILES CC(C)CC(Nc1ccc(Br)cc1)C(=O)NCC#N
Show InChI InChI=1S/C14H18BrN3O/c1-10(2)9-13(14(19)17-8-7-16)18-12-5-3-11(15)4-6-12/h3-6,10,13,18H,8-9H2,1-2H3,(H,17,19)
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n/an/a 208n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50150528
PNG
((S)-4-Methyl-2-[4-(4-piperazin-1-yl-phenyl)-thioph...)
Show SMILES CC(C)C[C@H](Nc1cscc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
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n/an/a 352n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin L

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150535
PNG
(2-(2-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid...)
Show SMILES CC(C)CC(Sc1ccccc1Br)C(=O)NCC#N
Show InChI InChI=1S/C14H17BrN2OS/c1-10(2)9-13(14(18)17-8-7-16)19-12-6-4-3-5-11(12)15/h3-6,10,13H,8-9H2,1-2H3,(H,17,18)
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n/an/a 433n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50150527
PNG
(2-(4-Bromo-thiophen-3-ylamino)-4-methyl-pentanoic ...)
Show SMILES CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N
Show InChI InChI=1S/C12H16BrN3OS/c1-8(2)5-10(12(17)15-4-3-14)16-11-7-18-6-9(11)13/h6-8,10,16H,4-5H2,1-2H3,(H,15,17)/t10-/m0/s1
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n/an/a 458n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin L

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150533
PNG
(2-(4-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid...)
Show SMILES CC(C)CC(Sc1ccc(Br)cc1)C(=O)NCC#N
Show InChI InChI=1S/C14H17BrN2OS/c1-10(2)9-13(14(18)17-8-7-16)19-12-5-3-11(15)4-6-12/h3-6,10,13H,8-9H2,1-2H3,(H,17,18)
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n/an/a 675n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150534
PNG
(2-(3-Bromo-phenylsulfanyl)-4-methyl-pentanoic acid...)
Show SMILES CC(C)CC(Sc1cccc(Br)c1)C(=O)NCC#N
Show InChI InChI=1S/C14H17BrN2OS/c1-10(2)8-13(14(18)17-7-6-16)19-12-5-3-4-11(15)9-12/h3-5,9-10,13H,7-8H2,1-2H3,(H,17,18)
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n/an/a 684n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50150527
PNG
(2-(4-Bromo-thiophen-3-ylamino)-4-methyl-pentanoic ...)
Show SMILES CC(C)C[C@H](Nc1cscc1Br)C(=O)NCC#N
Show InChI InChI=1S/C12H16BrN3OS/c1-8(2)5-10(12(17)15-4-3-14)16-11-7-18-6-9(11)13/h6-8,10,16H,4-5H2,1-2H3,(H,15,17)/t10-/m0/s1
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n/an/a 897n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150531
PNG
(2-(2-Bromo-phenoxy)-4-methyl-pentanoic acid cyanom...)
Show SMILES CC(C)CC(Oc1ccccc1Br)C(=O)NCC#N
Show InChI InChI=1S/C14H17BrN2O2/c1-10(2)9-13(14(18)17-8-7-16)19-12-6-4-3-5-11(12)15/h3-6,10,13H,8-9H2,1-2H3,(H,17,18)
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n/an/a 1.15E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150523
PNG
(2-(3-Bromo-phenoxy)-4-methyl-pentanoic acid cyanom...)
Show SMILES CC(C)CC(Oc1cccc(Br)c1)C(=O)NCC#N
Show InChI InChI=1S/C14H17BrN2O2/c1-10(2)8-13(14(18)17-7-6-16)19-12-5-3-4-11(15)9-12/h3-5,9-10,13H,7-8H2,1-2H3,(H,17,18)
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n/an/a 1.48E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50150524
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-2-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccccc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-22-6-4-3-5-21(22)19-7-9-20(10-8-19)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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n/an/a 1.81E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin B

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1 |r|
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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n/an/a 2.01E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin S

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50150524
PNG
((S)-4-Methyl-2-(4''-piperazin-1-yl-biphenyl-2-ylam...)
Show SMILES CC(C)C[C@H](Nc1ccccc1-c1ccc(cc1)N1CCNCC1)C(=O)NCC#N
Show InChI InChI=1S/C24H31N5O/c1-18(2)17-23(24(30)27-12-11-25)28-22-6-4-3-5-21(22)19-7-9-20(10-8-19)29-15-13-26-14-16-29/h3-10,18,23,26,28H,12-17H2,1-2H3,(H,27,30)/t23-/m0/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin L

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150539
PNG
(2-(2-Bromo-benzyl)-4-methyl-pentanoic acid cyanome...)
Show SMILES CC(C)CC(Cc1ccccc1Br)C(=O)NCC#N
Show InChI InChI=1S/C15H19BrN2O/c1-11(2)9-13(15(19)18-8-7-17)10-12-5-3-4-6-14(12)16/h3-6,11,13H,8-10H2,1-2H3,(H,18,19)
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n/an/a 2.35E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150537
PNG
(2-(4-Bromo-benzyl)-4-methyl-pentanoic acid cyanome...)
Show SMILES CC(C)CC(Cc1ccc(Br)cc1)C(=O)NCC#N
Show InChI InChI=1S/C15H19BrN2O/c1-11(2)9-13(15(19)18-8-7-17)10-12-3-5-14(16)6-4-12/h3-6,11,13H,8-10H2,1-2H3,(H,18,19)
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n/an/a 2.39E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150530
PNG
(2-(4-Bromo-phenoxy)-4-methyl-pentanoic acid cyanom...)
Show SMILES CC(C)CC(Oc1ccc(Br)cc1)C(=O)NCC#N
Show InChI InChI=1S/C14H17BrN2O2/c1-10(2)9-13(14(18)17-8-7-16)19-12-5-3-11(15)4-6-12/h3-6,10,13H,8-9H2,1-2H3,(H,17,18)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin K


(Oryctolagus cuniculus (rabbit))		BDBM50150538
PNG
(2-(3-Bromo-benzyl)-4-methyl-pentanoic acid cyanome...)
Show SMILES CC(C)CC(Cc1cccc(Br)c1)C(=O)NCC#N
Show InChI InChI=1S/C15H19BrN2O/c1-11(2)8-13(15(19)18-7-6-17)9-12-4-3-5-14(16)10-12/h3-5,10-11,13H,7-9H2,1-2H3,(H,18,19)
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n/an/a 3.39E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against humanized rabbit cathepsin K

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1 |r|
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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n/an/a 3.73E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin L

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM19856
PNG
((2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1...)
Show SMILES CC(C)C[C@@H](C(=O)NCC#N)c1cccc(c1)-c1ccc(cc1)N1CCNCC1 |r|
Show InChI InChI=1S/C24H30N4O/c1-18(2)16-23(24(29)27-11-10-25)21-5-3-4-20(17-21)19-6-8-22(9-7-19)28-14-12-26-13-15-28/h3-9,17-18,23,26H,11-16H2,1-2H3,(H,27,29)/t23-/m1/s1
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n/an/a 3.95E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against human cathepsin B

Bioorg Med Chem Lett 14: 4291-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.05.087
BindingDB Entry DOI: 10.7270/Q2765DS1
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%