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BDBM50310690 CHEMBL1078411::Cis-(S)-2-amino-N-((1R,2R)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide

SMILES: N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N

InChI Key: InChIKey=FUYOZZGSCQXNCB-NBWGALSONA-N

Data: 8 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 50310690   
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
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a 14n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin C


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin B


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a 5.40E+3n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin L


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Leukocyte proteinase 3


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human Proteinase-3


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Cathepsin (H and K)


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin H


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Cathepsin G


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin G


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Leukocyte elastase


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human Neutrophil elastase


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50310690
PNG
(CHEMBL1078411 | Cis-(S)-2-amino-N-((1R,2R)-1-cyano...)
Show SMILES N[C@@H](Cc1cccs1)C(=O)N[C@@]1(C[C@@H]1c1ccccc1)C#N
Show InChI InChI=1/C17H17N3OS/c18-11-17(10-14(17)12-5-2-1-3-6-12)20-16(21)15(19)9-13-7-4-8-22-13/h1-8,14-15H,9-10,19H2,(H,20,21)/t14-,15+,17+/s2
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n/an/a 5.90E+3n/an/an/an/an/an/a



Merck Frosst Canada & Co.

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S


Bioorg Med Chem Lett 19: 5392-6 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.114
BindingDB Entry DOI: 10.7270/Q298874W
More data for this
Ligand-Target Pair