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BDBM50252598 6-(4-methoxybenzyl)-7-(2-cyclohexylethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile::CHEMBL493473

SMILES: COc1ccc(Cc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1

InChI Key: InChIKey=OWIUZHNSDNFERG-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50252598   
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))
BDBM50252598
PNG
(6-(4-methoxybenzyl)-7-(2-cyclohexylethyl)-7H-pyrro...)
Show SMILES COc1ccc(Cc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C23H26N4O/c1-28-21-9-7-18(8-10-21)13-20-14-19-16-25-22(15-24)26-23(19)27(20)12-11-17-5-3-2-4-6-17/h7-10,14,16-17H,2-6,11-13H2,1H3
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PC cid
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Article
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin L by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50252598
PNG
(6-(4-methoxybenzyl)-7-(2-cyclohexylethyl)-7H-pyrro...)
Show SMILES COc1ccc(Cc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C23H26N4O/c1-28-21-9-7-18(8-10-21)13-20-14-19-16-25-22(15-24)26-23(19)27(20)12-11-17-5-3-2-4-6-17/h7-10,14,16-17H,2-6,11-13H2,1H3
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PC sid
UniChem

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Article
PubMed
n/an/a 280n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50252598
PNG
(6-(4-methoxybenzyl)-7-(2-cyclohexylethyl)-7H-pyrro...)
Show SMILES COc1ccc(Cc2cc3cnc(nc3n2CCC2CCCCC2)C#N)cc1
Show InChI InChI=1S/C23H26N4O/c1-28-21-9-7-18(8-10-21)13-20-14-19-16-25-22(15-24)26-23(19)27(20)12-11-17-5-3-2-4-6-17/h7-10,14,16-17H,2-6,11-13H2,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin S by fluorescence assay


Bioorg Med Chem Lett 18: 3959-62 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.009
BindingDB Entry DOI: 10.7270/Q23N235B
More data for this
Ligand-Target Pair