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BDBM50397128 CHEMBL2172126

SMILES: CC1(C)CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc(cc1)S(C)(=O)=O

InChI Key: InChIKey=VMWCTYONHSDNMV-VSVVGSIZNA-N

Data: 4 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50397128   
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 (B and K)


(Homo sapiens (Human))
BDBM50397128
PNG
(CHEMBL2172126)
Show SMILES CC1(C)CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/s2
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Article
PubMed
n/an/a 3.51E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin-B using Z-Arg-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay


J Med Chem 55: 8827-37 (2012)


Article DOI: 10.1021/jm301119s
BindingDB Entry DOI: 10.7270/Q2HX1DS7
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM50397128
PNG
(CHEMBL2172126)
Show SMILES CC1(C)CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin-L using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay


J Med Chem 55: 8827-37 (2012)


Article DOI: 10.1021/jm301119s
BindingDB Entry DOI: 10.7270/Q2HX1DS7
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50397128
PNG
(CHEMBL2172126)
Show SMILES CC1(C)CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/s2
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n/an/a 45n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay


J Med Chem 55: 8827-37 (2012)


Article DOI: 10.1021/jm301119s
BindingDB Entry DOI: 10.7270/Q2HX1DS7
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50397128
PNG
(CHEMBL2172126)
Show SMILES CC1(C)CN(CCN1C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(CC1)C#N)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1/C25H34N4O4S/c1-24(2)17-28(18-8-10-19(11-9-18)34(3,32)33)14-15-29(24)23(31)21-7-5-4-6-20(21)22(30)27-25(16-26)12-13-25/h8-11,20-21H,4-7,12-15,17H2,1-3H3,(H,27,30)/t20-,21-/s2
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n/an/a 3.75E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate preincubated for 15 mins measured after 1 hr by QFRET assay


J Med Chem 55: 8827-37 (2012)


Article DOI: 10.1021/jm301119s
BindingDB Entry DOI: 10.7270/Q2HX1DS7
More data for this
Ligand-Target Pair