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Compile Data Set for Download or QSAR

Found 2687 hits Enz. Inhib. hit(s) with Target = 'Cathepsin S'   
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))
BDBM50121575
PNG
(CHEMBL356442 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES Cc1ccccc1COC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C25H36N4O4/c1-19-7-5-6-10-21(19)17-33-18-22(16-26)27-24(30)23(15-20-8-3-2-4-9-20)28-25(31)29-11-13-32-14-12-29/h5-7,10,20,22-23H,2-4,8-9,11-15,17-18H2,1H3,(H,27,30)(H,28,31)/t22-,23+/m1/s1
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n/an/an/a 0.100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121542
PNG
(CHEMBL155560 | Thiophene-2-carboxylic acid {1-[(be...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cccs1
Show InChI InChI=1S/C24H29N3O3S/c25-15-20(17-30-16-19-10-5-2-6-11-19)26-23(28)21(14-18-8-3-1-4-9-18)27-24(29)22-12-7-13-31-22/h2,5-7,10-13,18,20-21H,1,3-4,8-9,14,16-17H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
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n/an/an/a 0.100n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121545
PNG
(CHEMBL149523 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1Cl)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-17(12-23)14-30-13-16-5-3-4-6-18(16)22/h3-6,15,17,19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t17-,19+/m1/s1
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n/an/an/a 0.300n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121558
PNG
(CHEMBL152940 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES Cc1ccccc1COC[C@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C23H34N4O4/c1-17-7-5-6-8-18(17)15-31-16-19(14-24)25-21(28)20(13-23(2,3)4)26-22(29)27-9-11-30-12-10-27/h5-8,19-20H,9-13,15-16H2,1-4H3,(H,25,28)(H,26,29)/t19-,20+/m1/s1
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n/an/an/a 0.300n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121548
PNG
(CHEMBL153813 | MORPHOLINE-4-CARBOXYLIC ACID [1S-(2...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N
Show InChI InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1
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n/an/an/a 0.300n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50121549
PNG
(CHEMBL347111 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O4/c25-16-21(18-32-17-20-9-5-2-6-10-20)26-23(29)22(15-19-7-3-1-4-8-19)27-24(30)28-11-13-31-14-12-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-15,17-18H2,(H,26,29)(H,27,30)/t21-,22+/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121581
PNG
(CHEMBL150253 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES Clc1ccccc1COC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C24H33ClN4O4/c25-21-9-5-4-8-19(21)16-33-17-20(15-26)27-23(30)22(14-18-6-2-1-3-7-18)28-24(31)29-10-12-32-13-11-29/h4-5,8-9,18,20,22H,1-3,6-7,10-14,16-17H2,(H,27,30)(H,28,31)/t20-,22+/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121576
PNG
(CHEMBL153018 | Furan-2-carboxylic acid {1-[(benzyl...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1ccco1
Show InChI InChI=1S/C24H29N3O4/c25-15-20(17-30-16-19-10-5-2-6-11-19)26-23(28)21(14-18-8-3-1-4-9-18)27-24(29)22-12-7-13-31-22/h2,5-7,10-13,18,20-21H,1,3-4,8-9,14,16-17H2,(H,26,28)(H,27,29)/t20-,21+/m1/s1
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n/an/an/a 0.400n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121561
PNG
(CHEMBL356167 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1cccc(Cl)c1)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)10-19(25-21(28)26-6-8-29-9-7-26)20(27)24-18(12-23)14-30-13-16-4-3-5-17(22)11-16/h3-5,11,15,18-19H,6-10,13-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
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n/an/an/a 0.5n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121569
PNG
(CHEMBL153783 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1)C#N
Show InChI InChI=1S/C22H32N4O4/c1-22(2,3)13-19(25-21(28)26-9-11-29-12-10-26)20(27)24-18(14-23)16-30-15-17-7-5-4-6-8-17/h4-8,18-19H,9-13,15-16H2,1-3H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
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n/an/an/a 0.600n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121544
PNG
(CHEMBL153248 | Pyrazine-2-carboxylic acid {1-[(ben...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1cnccn1
Show InChI InChI=1S/C24H29N5O3/c25-14-20(17-32-16-19-9-5-2-6-10-19)28-23(30)21(13-18-7-3-1-4-8-18)29-24(31)22-15-26-11-12-27-22/h2,5-6,9-12,15,18,20-21H,1,3-4,7-8,13,16-17H2,(H,28,30)(H,29,31)/t20-,21+/m1/s1
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n/an/an/a 0.600n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121554
PNG
(CHEMBL356155 | N-{1-[(Benzyloxymethyl-cyano-methyl...)
Show SMILES O=C(N[C@@H](COCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)c1ccncc1
Show InChI InChI=1S/C25H30N4O3/c26-16-22(18-32-17-20-9-5-2-6-10-20)28-25(31)23(15-19-7-3-1-4-8-19)29-24(30)21-11-13-27-14-12-21/h2,5-6,9-14,19,22-23H,1,3-4,7-8,15,17-18H2,(H,28,31)(H,29,30)/t22-,23+/m1/s1
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n/an/an/a 0.700n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121562
PNG
(CHEMBL153239 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)C#N)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H34N4O3/c25-18-21(12-11-19-7-3-1-4-8-19)26-23(29)22(17-20-9-5-2-6-10-20)27-24(30)28-13-15-31-16-14-28/h1,3-4,7-8,20-22H,2,5-6,9-17H2,(H,26,29)(H,27,30)/t21-,22-/m0/s1
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n/an/an/a 0.800n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121570
PNG
(CHEMBL348679 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1S/C22H32N4O3/c1-22(2,3)15-19(25-21(28)26-11-13-29-14-12-26)20(27)24-18(16-23)10-9-17-7-5-4-6-8-17/h4-8,18-19H,9-15H2,1-3H3,(H,24,27)(H,25,28)/t18-,19-/m0/s1
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n/an/an/a 0.900n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121543
PNG
(CHEMBL435440 | Morpholine-4-carboxylic acid {1-[(c...)
Show SMILES O=C(N[C@H](C#N)c1ccccc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C22H30N4O3/c23-16-20(18-9-5-2-6-10-18)24-21(27)19(15-17-7-3-1-4-8-17)25-22(28)26-11-13-29-14-12-26/h2,5-6,9-10,17,19-20H,1,3-4,7-8,11-15H2,(H,24,27)(H,25,28)/t19-,20+/m0/s1
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n/an/an/a 1n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121557
PNG
(CHEMBL151642 | Morpholine-4-carboxylic acid (1-{[(...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccc(Cl)cc1)C#N
Show InChI InChI=1S/C21H29ClN4O4/c1-15(2)11-19(25-21(28)26-7-9-29-10-8-26)20(27)24-18(12-23)14-30-13-16-3-5-17(22)6-4-16/h3-6,15,18-19H,7-11,13-14H2,1-2H3,(H,24,27)(H,25,28)/t18-,19+/m1/s1
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n/an/an/a 2n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121541
PNG
(CHEMBL346448 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](COCc1ccccc1C)C#N
Show InChI InChI=1S/C22H32N4O4/c1-16(2)12-20(25-22(28)26-8-10-29-11-9-26)21(27)24-19(13-23)15-30-14-18-7-5-4-6-17(18)3/h4-7,16,19-20H,8-12,14-15H2,1-3H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208852
PNG
((R)-N-((S)-1-benzyl-3-cyanopyrrolidin-3-yl)-2-(cyc...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@]1(CCN(Cc2ccccc2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H38N4O3/c28-20-27(11-12-30(21-27)19-23-9-5-2-6-10-23)29-26(33)24(17-22-7-3-1-4-8-22)18-25(32)31-13-15-34-16-14-31/h2,5-6,9-10,22,24H,1,3-4,7-8,11-19,21H2,(H,29,33)/t24-,27-/m1/s1
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n/an/an/a 3.64n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121546
PNG
(CHEMBL347745 | Morpholine-4-carboxylic acid {1-[(c...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)c1ccccc1
Show InChI InChI=1S/C19H26N4O3/c1-14(2)12-16(22-19(25)23-8-10-26-11-9-23)18(24)21-17(13-20)15-6-4-3-5-7-15/h3-7,14,16-17H,8-12H2,1-2H3,(H,21,24)(H,22,25)/t16-,17+/m0/s1
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n/an/an/a 4n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121572
PNG
(CHEMBL150358 | Morpholine-4-carboxylic acid {1-[(c...)
Show SMILES CC(C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C18H30N4O3/c1-18(2,13-19)21-16(23)15(12-14-6-4-3-5-7-14)20-17(24)22-8-10-25-11-9-22/h14-15H,3-12H2,1-2H3,(H,20,24)(H,21,23)/t15-/m0/s1
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n/an/an/a 4n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208839
PNG
((R)-N-((R)-2-(benzyloxy)-1-cyanoethyl)-2-(cyclohex...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](COCc1ccccc1)C#N)N1CCOCC1
Show InChI InChI=1S/C25H35N3O4/c26-17-23(19-32-18-21-9-5-2-6-10-21)27-25(30)22(15-20-7-3-1-4-8-20)16-24(29)28-11-13-31-14-12-28/h2,5-6,9-10,20,22-23H,1,3-4,7-8,11-16,18-19H2,(H,27,30)/t22-,23-/m1/s1
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n/an/an/a 4.39n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208844
PNG
((R)-N-((R)-2-(3-chlorobenzyloxy)-1-cyanoethyl)-2-(...)
Show SMILES Clc1ccc(COC[C@H](NC(=O)[C@H](CC2CCCCC2)CC(=O)N2CCOCC2)C#N)cc1
Show InChI InChI=1S/C25H34ClN3O4/c26-22-8-6-20(7-9-22)17-33-18-23(16-27)28-25(31)21(14-19-4-2-1-3-5-19)15-24(30)29-10-12-32-13-11-29/h6-9,19,21,23H,1-5,10-15,17-18H2,(H,28,31)/t21-,23-/m1/s1
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n/an/an/a 4.86n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121560
PNG
(CHEMBL345502 | Morpholine-4-carboxylic acid [(1-cy...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)C#N)[C@@H](NC(=O)N1CCOCC1)C1CCCCC1
Show InChI InChI=1S/C23H32N4O3/c24-17-20(12-11-18-7-3-1-4-8-18)25-22(28)21(19-9-5-2-6-10-19)26-23(29)27-13-15-30-16-14-27/h1,3-4,7-8,19-21H,2,5-6,9-16H2,(H,25,28)(H,26,29)/t20-,21-/m0/s1
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n/an/an/a 5n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208836
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-4-...)
Show SMILES O=C(C[C@@H](CC1CCc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C30H42N4O3/c31-21-30(12-13-34(22-30)27-8-2-1-3-9-27)32-29(36)26(20-28(35)33-14-16-37-17-15-33)19-23-10-11-24-6-4-5-7-25(24)18-23/h4-7,23,26-27H,1-3,8-20,22H2,(H,32,36)/t23?,26-,30+/m1/s1
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n/an/an/a 5.40n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121564
PNG
(CHEMBL153678 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1S/C21H30N4O3/c1-16(2)14-19(24-21(27)25-10-12-28-13-11-25)20(26)23-18(15-22)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-14H2,1-2H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
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n/an/an/a 7n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121566
PNG
(CHEMBL153319 | Morpholine-4-carboxylic acid (1-{[c...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc(Cl)c(Cl)c1)C#N
Show InChI InChI=1S/C20H26Cl2N4O3/c1-13(2)9-18(25-20(28)26-5-7-29-8-6-26)19(27)24-15(12-23)10-14-3-4-16(21)17(22)11-14/h3-4,11,13,15,18H,5-10H2,1-2H3,(H,24,27)(H,25,28)/t15-,18-/m0/s1
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n/an/an/a 7n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121551
PNG
(CHEMBL150574 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CCCC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C#N
Show InChI InChI=1S/C21H30N4O3/c1-2-3-9-19(24-21(27)25-12-14-28-15-13-25)20(26)23-18(16-22)11-10-17-7-5-4-6-8-17/h4-8,18-19H,2-3,9-15H2,1H3,(H,23,26)(H,24,27)/t18-,19-/m0/s1
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n/an/an/a 9n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208858
PNG
((R)-N-((R)-3-cyano-1-cycloheptylpyrrolidin-3-yl)-2...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(C1)C1CCCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H44N4O3/c28-20-27(12-13-31(21-27)24-10-6-1-2-7-11-24)29-26(33)23(18-22-8-4-3-5-9-22)19-25(32)30-14-16-34-17-15-30/h22-24H,1-19,21H2,(H,29,33)/t23-,27+/m1/s1
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n/an/an/a 11n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208847
PNG
((R)-N-(1-cyanocyclopropyl)-2-(cyclohexylmethyl)-4-...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)NC1(CC1)C#N)N1CCOCC1
Show InChI InChI=1S/C19H29N3O3/c20-14-19(6-7-19)21-18(24)16(12-15-4-2-1-3-5-15)13-17(23)22-8-10-25-11-9-22/h15-16H,1-13H2,(H,21,24)/t16-/m1/s1
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n/an/an/a 12n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208853
PNG
((R)-N-((S)-3-cyano-1-(cyclohexylmethyl)pyrrolidin-...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@]1(CCN(CC2CCCCC2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C27H44N4O3/c28-20-27(11-12-30(21-27)19-23-9-5-2-6-10-23)29-26(33)24(17-22-7-3-1-4-8-22)18-25(32)31-13-15-34-16-14-31/h22-24H,1-19,21H2,(H,29,33)/t24-,27-/m1/s1
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n/an/an/a 13.8n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208837
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES CC1CCC(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CC1
Show InChI InChI=1S/C27H44N4O3/c1-21-7-9-22(10-8-21)17-23(18-25(32)30-13-15-34-16-14-30)26(33)29-27(19-28)11-12-31(20-27)24-5-3-2-4-6-24/h21-24H,2-18,20H2,1H3,(H,29,33)/t21?,22?,23-,27+/m1/s1
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n/an/an/a 13.8n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208856
PNG
((R)-N-((R)-3-cyano-1-phenethylpyrrolidin-3-yl)-2-(...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(CCc2ccccc2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C28H40N4O3/c29-21-28(12-14-31(22-28)13-11-23-7-3-1-4-8-23)30-27(34)25(19-24-9-5-2-6-10-24)20-26(33)32-15-17-35-18-16-32/h1,3-4,7-8,24-25H,2,5-6,9-20,22H2,(H,30,34)/t25-,28+/m1/s1
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n/an/an/a 15.2n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208846
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C26H42N4O3/c27-19-26(11-12-30(20-26)23-9-5-2-6-10-23)28-25(32)22(17-21-7-3-1-4-8-21)18-24(31)29-13-15-33-16-14-29/h21-23H,1-18,20H2,(H,28,32)/t22-,26+/m1/s1
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n/an/an/a 17.8n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208855
PNG
((R)-N-((R)-3-cyano-1-(cyclopropylmethyl)pyrrolidin...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCN(CC2CC2)C1)C#N)N1CCOCC1
Show InChI InChI=1S/C24H38N4O3/c25-17-24(8-9-27(18-24)16-20-6-7-20)26-23(30)21(14-19-4-2-1-3-5-19)15-22(29)28-10-12-31-13-11-28/h19-21H,1-16,18H2,(H,26,30)/t21-,24+/m1/s1
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n/an/an/a 20n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208838
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES O=C(C[C@@H](CC1Cc2ccccc2C1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1
Show InChI InChI=1S/C29H40N4O3/c30-20-29(10-11-33(21-29)26-8-2-1-3-9-26)31-28(35)25(19-27(34)32-12-14-36-15-13-32)18-22-16-23-6-4-5-7-24(23)17-22/h4-7,22,25-26H,1-3,8-19,21H2,(H,31,35)/t25-,29+/m1/s1
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n/an/an/a 23.1n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208843
PNG
((R)-N-((S)-1-cyano-3-phenylpropyl)-2-(cyclohexylme...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCc1ccccc1)C#N)N1CCOCC1
Show InChI InChI=1S/C25H35N3O3/c26-19-23(12-11-20-7-3-1-4-8-20)27-25(30)22(17-21-9-5-2-6-10-21)18-24(29)28-13-15-31-16-14-28/h1,3-4,7-8,21-23H,2,5-6,9-18H2,(H,27,30)/t22-,23+/m1/s1
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n/an/an/a 25n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121573
PNG
(CHEMBL358829 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CC(C)CC[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](CCc1ccccc1)C#N
Show InChI InChI=1S/C22H32N4O3/c1-17(2)8-11-20(25-22(28)26-12-14-29-15-13-26)21(27)24-19(16-23)10-9-18-6-4-3-5-7-18/h3-7,17,19-20H,8-15H2,1-2H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
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n/an/an/a 28n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208845
PNG
((R)-N-(1-benzyl-4-cyanopiperidin-4-yl)-2-(cyclohex...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)NC1(CCN(Cc2ccccc2)CC1)C#N)N1CCOCC1
Show InChI InChI=1S/C28H40N4O3/c29-22-28(11-13-31(14-12-28)21-24-9-5-2-6-10-24)30-27(34)25(19-23-7-3-1-4-8-23)20-26(33)32-15-17-35-18-16-32/h2,5-6,9-10,23,25H,1,3-4,7-8,11-21H2,(H,30,34)/t25-/m1/s1
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n/an/an/a 52n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208849
PNG
((R)-N-((R)-3-cyano-1-isobutylpyrrolidin-3-yl)-2-(c...)
Show SMILES CC(C)CN1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C24H40N4O3/c1-19(2)16-27-9-8-24(17-25,18-27)26-23(30)21(14-20-6-4-3-5-7-20)15-22(29)28-10-12-31-13-11-28/h19-21H,3-16,18H2,1-2H3,(H,26,30)/t21-,24+/m1/s1
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n/an/an/a 53.3n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208842
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES O=C(N[C@@]1(CCN(C1)C1CCCCC1)C#N)[C@H](CC1CCCC1)CC(=O)N1CCOCC1
Show InChI InChI=1S/C25H40N4O3/c26-18-25(10-11-29(19-25)22-8-2-1-3-9-22)27-24(31)21(16-20-6-4-5-7-20)17-23(30)28-12-14-32-15-13-28/h20-22H,1-17,19H2,(H,27,31)/t21-,25+/m1/s1
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n/an/an/a 59n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121552
PNG
(CHEMBL356669 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES O=C(N[C@@H](CCc1ccccc1)C#N)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
Show InChI InChI=1S/C24H28N4O3/c25-18-21(12-11-19-7-3-1-4-8-19)26-23(29)22(17-20-9-5-2-6-10-20)27-24(30)28-13-15-31-16-14-28/h1-10,21-22H,11-17H2,(H,26,29)(H,27,30)/t21-,22-/m0/s1
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n/an/an/a 60n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208840
PNG
((R)-N-((R)-3-cyano-1-isopropylpyrrolidin-3-yl)-2-(...)
Show SMILES CC(C)N1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C23H38N4O3/c1-18(2)27-9-8-23(16-24,17-27)25-22(29)20(14-19-6-4-3-5-7-19)15-21(28)26-10-12-30-13-11-26/h18-20H,3-15,17H2,1-2H3,(H,25,29)/t20-,23+/m1/s1
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n/an/an/a 60.6n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121547
PNG
(CHEMBL154808 | Morpholine-4-carboxylic acid {1-[(b...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C#N
Show InChI InChI=1S/C20H28N4O3/c1-15(2)12-18(23-20(26)24-8-10-27-11-9-24)19(25)22-17(14-21)13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-13H2,1-2H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
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n/an/an/a 63n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208848
PNG
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-2-...)
Show SMILES CC1(C[C@H](CC(=O)N2CCOCC2)C(=O)N[C@@]2(CCN(C2)C2CCCCC2)C#N)CCCCC1
Show InChI InChI=1S/C27H44N4O3/c1-26(10-6-3-7-11-26)19-22(18-24(32)30-14-16-34-17-15-30)25(33)29-27(20-28)12-13-31(21-27)23-8-4-2-5-9-23/h22-23H,2-19,21H2,1H3,(H,29,33)/t22-,27-/m0/s1
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n/an/an/a 77.3n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208854
PNG
((R)-N-((R)-3-cyanopyrrolidin-3-yl)-2-(cyclohexylme...)
Show SMILES O=C(C[C@@H](CC1CCCCC1)C(=O)N[C@@]1(CCNC1)C#N)N1CCOCC1
Show InChI InChI=1S/C20H32N4O3/c21-14-20(6-7-22-15-20)23-19(26)17(12-16-4-2-1-3-5-16)13-18(25)24-8-10-27-11-9-24/h16-17,22H,1-13,15H2,(H,23,26)/t17-,20+/m1/s1
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n/an/an/a 123n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208850
PNG
((R)-N-((R)-3-cyano-1-methylpyrrolidin-3-yl)-2-(cyc...)
Show SMILES CN1CC[C@](C1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C21H34N4O3/c1-24-8-7-21(15-22,16-24)23-20(27)18(13-17-5-3-2-4-6-17)14-19(26)25-9-11-28-12-10-25/h17-18H,2-14,16H2,1H3,(H,23,27)/t18-,21+/m1/s1
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n/an/an/a 161n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50208851
PNG
((R)-N-(4-cyano-1-methylpiperidin-4-yl)-2-(cyclohex...)
Show SMILES CN1CCC(CC1)(NC(=O)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1)C#N
Show InChI InChI=1S/C22H36N4O3/c1-25-9-7-22(17-23,8-10-25)24-21(28)19(15-18-5-3-2-4-6-18)16-20(27)26-11-13-29-14-12-26/h18-19H,2-16H2,1H3,(H,24,28)/t19-/m1/s1
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n/an/an/a 177n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 17: 2465-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.046
BindingDB Entry DOI: 10.7270/Q24X57G7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50121553
PNG
(CHEMBL358695 | Morpholine-4-carboxylic acid [1-(1-...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)CC#N
Show InChI InChI=1S/C22H32N4O3/c1-17(2)16-20(25-22(28)26-12-14-29-15-13-26)21(27)24-19(10-11-23)9-8-18-6-4-3-5-7-18/h3-7,17,19-20H,8-10,12-16H2,1-2H3,(H,24,27)(H,25,28)/t19-,20-/m0/s1
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n/an/an/a>2.00E+4n/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Equilibrium dissocation constant determined using fluorescence based competitive binding assay towards Cathepsin S


J Med Chem 45: 5471-82 (2002)


Article DOI: 10.1021/jm020209i
BindingDB Entry DOI: 10.7270/Q2P26XG7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50243232
PNG
(CHEMBL486232 | GNF-PF-5434 | N-((S)-4-methyl-1-oxo...)
Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/t24-,26-/m0/s1
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<0.100n/an/an/an/an/an/an/an/a



Genomics Institute of the Novartis Research Foundation (GNF)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem 17: 1064-70 (2009)


Article DOI: 10.1016/j.bmc.2008.02.002
BindingDB Entry DOI: 10.7270/Q20R9P6K
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50030745
PNG
(CHEMBL3342185)
Show SMILES CC(C)(C)OC(=O)NN(CC(=O)N(Cc1ccccc1)Cc1ccccc1)C#N
Show InChI InChI=1S/C22H26N4O3/c1-22(2,3)29-21(28)24-26(17-23)16-20(27)25(14-18-10-6-4-7-11-18)15-19-12-8-5-9-13-19/h4-13H,14-16H2,1-3H3,(H,24,28)
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0.130n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S using Z-Phe-Arg-AMC fluorogenic substrate fluorogenic substrate incubated for 60 mins


ACS Med Chem Lett 5: 1076-81 (2014)


Article DOI: 10.1021/ml500238q
BindingDB Entry DOI: 10.7270/Q20P11NT
More data for this
Ligand-Target Pair
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