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BDBM50313524 3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifluoromethyl)phenyl)-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile::3,5-dioxo-4-(3-piperidin-1-ylpropyl)-2-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1,2,4-triazine-6-carbonitrile::CHEMBL1084114

SMILES: FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O

InChI Key: InChIKey=HKAVWQNLXOMWLR-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50313524   
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))
BDBM50313524
PNG
(3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifl...)
Show SMILES FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
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PC sid
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PDB
Article
PubMed
n/an/a 17n/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: 1488-90 (2010)

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


(Homo sapiens (Human))
BDBM50313524
PNG
(3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifl...)
Show SMILES FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
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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 cathepsin S


Bioorg Med Chem Lett 20: 1488-90 (2010)

More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (human))
BDBM50313524
PNG
(3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifl...)
Show SMILES FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
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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 cathepsin L


Bioorg Med Chem Lett 20: 1488-90 (2010)

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


(Homo sapiens)
BDBM50313524
PNG
(3,5-dioxo-4-(3-(piperidin-1-yl)propyl)-2-(3-(trifl...)
Show SMILES FC(F)(F)c1cccc(c1)-n1nc(C#N)c(=O)n(CCCN2CCCCC2)c1=O
Show InChI InChI=1S/C19H20F3N5O2/c20-19(21,22)14-6-4-7-15(12-14)27-18(29)26(17(28)16(13-23)24-27)11-5-10-25-8-2-1-3-9-25/h4,6-7,12H,1-3,5,8-11H2
PDB
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Reactome pathway
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B


Bioorg Med Chem Lett 20: 1488-90 (2010)

More data for this
Ligand-Target Pair