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BDBM50273217 2-cyano-4-((4,4-dimethylcyclohexyl)methylamino)-N-phenethylpyrimidine-5-carboxamide::CHEMBL456756

SMILES: CC1(C)CCC(CNc2nc(ncc2C(=O)NCCc2ccccc2)C#N)CC1

InChI Key: InChIKey=ZLAPVQNLMNZLGF-UHFFFAOYSA-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 = 50273217   
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 L1


(Homo sapiens (Human))
BDBM50273217
PNG
(2-cyano-4-((4,4-dimethylcyclohexyl)methylamino)-N-...)
Show SMILES CC1(C)CCC(CNc2nc(ncc2C(=O)NCCc2ccccc2)C#N)CC1
Show InChI InChI=1S/C23H29N5O/c1-23(2)11-8-18(9-12-23)15-27-21-19(16-26-20(14-24)28-21)22(29)25-13-10-17-6-4-3-5-7-17/h3-7,16,18H,8-13,15H2,1-2H3,(H,25,29)(H,26,27,28)
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Article
PubMed
n/an/a>3.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50273217
PNG
(2-cyano-4-((4,4-dimethylcyclohexyl)methylamino)-N-...)
Show SMILES CC1(C)CCC(CNc2nc(ncc2C(=O)NCCc2ccccc2)C#N)CC1
Show InChI InChI=1S/C23H29N5O/c1-23(2)11-8-18(9-12-23)15-27-21-19(16-26-20(14-24)28-21)22(29)25-13-10-17-6-4-3-5-7-17/h3-7,16,18H,8-13,15H2,1-2H3,(H,25,29)(H,26,27,28)
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PC sid
UniChem

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Article
PubMed
n/an/a 93n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50273217
PNG
(2-cyano-4-((4,4-dimethylcyclohexyl)methylamino)-N-...)
Show SMILES CC1(C)CCC(CNc2nc(ncc2C(=O)NCCc2ccccc2)C#N)CC1
Show InChI InChI=1S/C23H29N5O/c1-23(2)11-8-18(9-12-23)15-27-21-19(16-26-20(14-24)28-21)22(29)25-13-10-17-6-4-3-5-7-17/h3-7,16,18H,8-13,15H2,1-2H3,(H,25,29)(H,26,27,28)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a>3.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorometric assay


Bioorg Med Chem Lett 18: 4642-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.011
BindingDB Entry DOI: 10.7270/Q2WH2PS6
More data for this
Ligand-Target Pair