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BDBM50011505 CHEMBL3261919

SMILES: O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1

InChI Key: InChIKey=NWEHEPXTNMPJSH-SFTDATJTSA-N

Data: 7 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 7 hits for monomerid = 50011505   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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PubMed
n/an/a 1.40E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology assay


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin K (unknown origin)


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin L (unknown origin)


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Phe-AFC cleavage by fluorescence assay


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin B (unknown origin)


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Dipeptidyl peptidase I


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate preincubated for 30 mins before substrate addition measured after 60 min...


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50011505
PNG
(CHEMBL3261919)
Show SMILES O=C(N[C@@H](Cc1ccc(cc1)-c1ccc(cc1)C#N)C#N)[C@@H]1CCCCN1 |r|
Show InChI InChI=1S/C22H22N4O/c23-14-17-6-10-19(11-7-17)18-8-4-16(5-9-18)13-20(15-24)26-22(27)21-3-1-2-12-25-21/h4-11,20-21,25H,1-3,12-13H2,(H,26,27)/t20-,21-/m0/s1
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n/an/a<1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Cathepsin S (unknown origin)


J Med Chem 57: 2357-67 (2014)


Article DOI: 10.1021/jm401705g
BindingDB Entry DOI: 10.7270/Q20866VB
More data for this
Ligand-Target Pair