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BDBM50395244 CHEMBL2163582

SMILES: Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N

InChI Key: InChIKey=GPRFWQGDRLPCOZ-HZPDHXFCSA-N

Data: 3 IC50

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50395244   
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))
BDBM50395244
PNG
(CHEMBL2163582)
Show SMILES Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H25ClN4O2/c24-18-7-3-6-14-17-12-28(11-8-19(17)26-20(14)18)22(30)16-5-2-1-4-15(16)21(29)27-23(13-25)9-10-23/h3,6-7,15-16,26H,1-2,4-5,8-12H2,(H,27,29)/t15-,16-/m1/s1
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PC cid
PC sid
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Article
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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 S


(Homo sapiens (Human))
BDBM50395244
PNG
(CHEMBL2163582)
Show SMILES Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H25ClN4O2/c24-18-7-3-6-14-17-12-28(11-8-19(17)26-20(14)18)22(30)16-5-2-1-4-15(16)21(29)27-23(13-25)9-10-23/h3,6-7,15-16,26H,1-2,4-5,8-12H2,(H,27,29)/t15-,16-/m1/s1
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n/an/a>4.00E+3n/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))
BDBM50395244
PNG
(CHEMBL2163582)
Show SMILES Clc1cccc2c3CN(CCc3[nH]c12)C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N |r|
Show InChI InChI=1S/C23H25ClN4O2/c24-18-7-3-6-14-17-12-28(11-8-19(17)26-20(14)18)22(30)16-5-2-1-4-15(16)21(29)27-23(13-25)9-10-23/h3,6-7,15-16,26H,1-2,4-5,8-12H2,(H,27,29)/t15-,16-/m1/s1
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PC sid
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PubMed
n/an/a>2.90E+3n/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