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BDBM50395228 CHEMBL2164674

SMILES: O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1

InChI Key: InChIKey=QOUJDAITQNPNTN-IAGOWNOFSA-N

Data: 4 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 4 hits for monomerid = 50395228   
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))
BDBM50395228
PNG
(CHEMBL2164674)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1 |r|
Show InChI InChI=1S/C19H23N3O2/c20-10-11-21-18(23)16-7-3-4-8-17(16)19(24)22-12-9-14-5-1-2-6-15(14)13-22/h1-2,5-6,16-17H,3-4,7-9,11-13H2,(H,21,23)/t16-,17-/m1/s1
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PC sid
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n/an/a 515n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatS assessed as suppression of enzyme-mediated Z-Val-Val-Arg-AMC cleavage by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens (Human))
BDBM50395228
PNG
(CHEMBL2164674)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1 |r|
Show InChI InChI=1S/C19H23N3O2/c20-10-11-21-18(23)16-7-3-4-8-17(16)19(24)22-12-9-14-5-1-2-6-15(14)13-22/h1-2,5-6,16-17H,3-4,7-9,11-13H2,(H,21,23)/t16-,17-/m1/s1
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n/an/a 712n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated Z-Arg-Arg-AMC cleavage by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50395228
PNG
(CHEMBL2164674)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1 |r|
Show InChI InChI=1S/C19H23N3O2/c20-10-11-21-18(23)16-7-3-4-8-17(16)19(24)22-12-9-14-5-1-2-6-15(14)13-22/h1-2,5-6,16-17H,3-4,7-9,11-13H2,(H,21,23)/t16-,17-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50395228
PNG
(CHEMBL2164674)
Show SMILES O=C(NCC#N)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1 |r|
Show InChI InChI=1S/C19H23N3O2/c20-10-11-21-18(23)16-7-3-4-8-17(16)19(24)22-12-9-14-5-1-2-6-15(14)13-22/h1-2,5-6,16-17H,3-4,7-9,11-13H2,(H,21,23)/t16-,17-/m1/s1
PDB
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n/an/a 3.11E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay


J Med Chem 55: 6363-74 (2012)


Article DOI: 10.1021/jm3007257
BindingDB Entry DOI: 10.7270/Q2833T5F
More data for this
Ligand-Target Pair