BindingDB logo
myBDB logout

BDBM19479 1, 2, 3 -Triazole Nitrile Inhibitor, 11a::N-[(2S)-2-{1-[(1S)-1-cyanopentyl]-1H-1,2,3-triazol-4-yl}-3-methylbutan-2-yl]benzamide

SMILES: CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C(C)C

InChI Key: InChIKey=YXMOQWJIHWOMKL-PXNSSMCTSA-N

Data: 4 KI

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 4 hits for monomerid = 19479   
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 K


(Homo sapiens (Human))
BDBM19479
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11a | N-[(2S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C20H27N5O/c1-5-6-12-17(13-21)25-14-18(23-24-25)20(4,15(2)3)22-19(26)16-10-8-7-9-11-16/h7-11,14-15,17H,5-6,12H2,1-4H3,(H,22,26)/t17-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
880 -8.59n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM19479
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11a | N-[(2S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C20H27N5O/c1-5-6-12-17(13-21)25-14-18(23-24-25)20(4,15(2)3)22-19(26)16-10-8-7-9-11-16/h7-11,14-15,17H,5-6,12H2,1-4H3,(H,22,26)/t17-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20E+3 -8.40n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM19479
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11a | N-[(2S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C20H27N5O/c1-5-6-12-17(13-21)25-14-18(23-24-25)20(4,15(2)3)22-19(26)16-10-8-7-9-11-16/h7-11,14-15,17H,5-6,12H2,1-4H3,(H,22,26)/t17-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4>-7.09n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM19479
PNG
(1, 2, 3 -Triazole Nitrile Inhibitor, 11a | N-[(2S)...)
Show SMILES CCCC[C@@H](C#N)n1cc(nn1)[C@@](C)(NC(=O)c1ccccc1)C(C)C
Show InChI InChI=1S/C20H27N5O/c1-5-6-12-17(13-21)25-14-18(23-24-25)20(4,15(2)3)22-19(26)16-10-8-7-9-11-16/h7-11,14-15,17H,5-6,12H2,1-4H3,(H,22,26)/t17-,20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem

Similars

Article
PubMed
>1.00E+4>-7.09n/an/an/an/an/a6.137



University of California at Berkeley



Assay Description
The proteolytic cleavage of N-acyl aminocoumarins by cathepsins was conducted in Dynatech Microfluor fluorescence 96-well microtiter plates, and read...


J Med Chem 49: 6298-307 (2006)


Article DOI: 10.1021/jm060701s
BindingDB Entry DOI: 10.7270/Q2GF0RSV
More data for this
Ligand-Target Pair