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9 similar compounds to monomer 50121558

Compile data set for download or QSAR
Wt: 476.9
BDBM50121581
Wt: 416.5
BDBM50121541
Wt: 436.9
BDBM50121545
Wt: 402.4
BDBM50121548
Wt: 442.5
BDBM50121549
Wt: 436.9
BDBM50121557
Wt: 436.9
BDBM50121561
Wt: 416.5
BDBM50121569
Wt: 456.5
BDBM50121575

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 50121581,50121541,50121545,50121548,50121549,50121557,50121561,50121569,50121575   
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))
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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n/an/an/a 3n/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/a 9n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S


J Med Chem 53: 7902-17 (2010)


Article DOI: 10.1021/jm100762r
BindingDB Entry DOI: 10.7270/Q2SN096Q
More data for this
Ligand-Target Pair
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/a 6n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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))
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/a 27n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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/a 19n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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))
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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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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))
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/a 7n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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))
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))
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/a 8n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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))
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))
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
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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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Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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))
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/a 5.5n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (DE3) after 10 mins by fluorescence assay


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
More data for this
Ligand-Target Pair
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/a 6n/an/an/an/an/an/a



National Tsing Hua University

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S in human B cells


J Med Chem 53: 4545-9 (2010)


Article DOI: 10.1021/jm100089e
BindingDB Entry DOI: 10.7270/Q2TX3FJ2
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/a 9n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibitory concentration against human recombinant Cathepsin S expressed in baculovirus


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