Found 44 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cathepsin S
(Homo sapiens (Human)) | BDBM50208836
((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 |w:5.4| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/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
((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 |wU:6.6,19.19,wD:19.32,(26.54,4.09,;25.2,3.32,;25.21,1.77,;23.88,1,;22.55,1.77,;21.23,.99,;21.24,-.56,;19.9,-1.32,;18.57,-.55,;18.57,.99,;17.23,-1.31,;15.9,-.54,;14.58,-1.31,;14.58,-2.85,;15.9,-3.62,;17.23,-2.85,;22.57,-1.32,;22.58,-2.86,;23.9,-.55,;25.24,-1.32,;24.77,-2.78,;26.01,-3.69,;27.26,-2.78,;26.78,-1.32,;28.72,-3.26,;29.03,-4.76,;30.49,-5.24,;31.64,-4.21,;31.32,-2.7,;29.85,-2.22,;25.98,.04,;26.71,1.4,;22.53,3.3,;23.87,4.08,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22.3 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208858
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208852
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208839
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 37 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208848
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 63 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208840
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 66 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208857
((R)-N-((R)-3-cyano-1-cyclopentylpyrrolidin-3-yl)-2...)Show SMILES O=C(N[C@@]1(CCN(C1)C1CCCC1)C#N)[C@H](CC1CCCCC1)CC(=O)N1CCOCC1 Show InChI InChI=1S/C25H40N4O3/c26-18-25(10-11-29(19-25)22-8-4-5-9-22)27-24(31)21(16-20-6-2-1-3-7-20)17-23(30)28-12-14-32-15-13-28/h20-22H,1-17,19H2,(H,27,31)/t21-,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 75 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 135 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 141 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 155 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 171 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208845
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 207 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 251 | n/a | n/a | n/a | n/a | n/a | n/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)) | BDBM50208841
((R)-N-((R)-3-cyano-1-cyclohexylpyrrolidin-3-yl)-4-...)Show SMILES O=C(C[C@@H](CC1CCC(CC1)c1ccccc1)C(=O)N[C@@]1(CCN(C1)C1CCCCC1)C#N)N1CCOCC1 |wU:3.2,20.21,wD:20.34,(17.07,-24.57,;17.07,-26.11,;18.4,-26.88,;19.74,-26.11,;19.72,-24.57,;21.05,-23.79,;22.38,-24.56,;23.71,-23.78,;23.7,-22.24,;22.36,-21.48,;21.03,-22.25,;25.03,-21.47,;26.37,-22.24,;27.7,-21.46,;27.7,-19.92,;26.35,-19.16,;25.03,-19.93,;21.07,-26.88,;21.07,-28.42,;22.4,-26.11,;23.74,-26.87,;23.91,-28.4,;25.41,-28.72,;26.18,-27.39,;25.15,-26.24,;27.71,-27.22,;28.61,-28.47,;30.13,-28.31,;30.76,-26.9,;29.86,-25.65,;28.32,-25.81,;24.13,-25.38,;24.53,-23.89,;15.73,-26.87,;14.4,-26.09,;13.07,-26.87,;13.07,-28.41,;14.4,-29.17,;15.73,-28.41,)| Show InChI InChI=1S/C32H46N4O3/c33-23-32(15-16-36(24-32)29-9-5-2-6-10-29)34-31(38)28(22-30(37)35-17-19-39-20-18-35)21-25-11-13-27(14-12-25)26-7-3-1-4-8-26/h1,3-4,7-8,25,27-29H,2,5-6,9-22,24H2,(H,34,38)/t25?,27?,28-,32+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.14E+3 | n/a | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 123 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208840
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 60.6 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208848
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 77.3 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 13.8 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.86 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208845
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 177 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 17.8 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208839
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | n/a | 4.39 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208836
((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 |w:5.4| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 5.40 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 15.2 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208858
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/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)) | BDBM50208852
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 3.64 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 53.3 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 23.1 | n/a | n/a | n/a | n/a | n/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
((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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 161 | n/a | n/a | n/a | n/a | n/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
((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 |wU:6.6,19.19,wD:19.32,(26.54,4.09,;25.2,3.32,;25.21,1.77,;23.88,1,;22.55,1.77,;21.23,.99,;21.24,-.56,;19.9,-1.32,;18.57,-.55,;18.57,.99,;17.23,-1.31,;15.9,-.54,;14.58,-1.31,;14.58,-2.85,;15.9,-3.62,;17.23,-2.85,;22.57,-1.32,;22.58,-2.86,;23.9,-.55,;25.24,-1.32,;24.77,-2.78,;26.01,-3.69,;27.26,-2.78,;26.78,-1.32,;28.72,-3.26,;29.03,-4.76,;30.49,-5.24,;31.64,-4.21,;31.32,-2.7,;29.85,-2.22,;25.98,.04,;26.71,1.4,;22.53,3.3,;23.87,4.08,)| 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 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | n/a | 13.8 | n/a | n/a | n/a | n/a | n/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 | |
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