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BDBM50313479 4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidine-2-carbonitrile::4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile::CHEMBL1084403

SMILES: N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1

InChI Key: InChIKey=UTNIKRVBYGTXDR-UHFFFAOYSA-N

Data: 1 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

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 6 hits for monomerid = 50313479   
Target
(Institution)
LigandTarget
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
PDB
MMDB

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PC cid
PC sid
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700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)

More data for this
Ligand-Target Pair
Cathepsin (S and K)


(Homo sapiens (Human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
PDB
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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin (B and K)


(Homo sapiens)
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
PDB
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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin B by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
PDB
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n/an/a 100n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
PDB
MMDB

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n/an/a>1.00E+4n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)

More data for this
Ligand-Target Pair