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BDBM50223939 6-(4-methoxybenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile::CHEMBL250590

SMILES: COc1ccc(Cc2cc3cnc(nc3n2CC(C)(C)C)C#N)cc1

InChI Key: InChIKey=OSDDWOIIKLKPAK-UHFFFAOYSA-N

Data: 2 IC50

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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50223939   
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 S


(Homo sapiens (Human))
BDBM50223939
PNG
(6-(4-methoxybenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]p...)
Show SMILES COc1ccc(Cc2cc3cnc(nc3n2CC(C)(C)C)C#N)cc1
Show InChI InChI=1S/C20H22N4O/c1-20(2,3)13-24-16(9-14-5-7-17(25-4)8-6-14)10-15-12-22-18(11-21)23-19(15)24/h5-8,10,12H,9,13H2,1-4H3
PDB
MMDB

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PC cid
PC sid
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Article
PubMed
n/an/a 820n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin S by fluorescence assay


Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50223939
PNG
(6-(4-methoxybenzyl)-7-neopentyl-7H-pyrrolo[2,3-d]p...)
Show SMILES COc1ccc(Cc2cc3cnc(nc3n2CC(C)(C)C)C#N)cc1
Show InChI InChI=1S/C20H22N4O/c1-20(2,3)13-24-16(9-14-5-7-17(25-4)8-6-14)10-15-12-22-18(11-21)23-19(15)24/h5-8,10,12H,9,13H2,1-4H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

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

Patents

Article
PubMed
n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K by fluorescence assay


Bioorg Med Chem Lett 17: 6096-100 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.047
BindingDB Entry DOI: 10.7270/Q2G160K6
More data for this
Ligand-Target Pair