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BDBM50156086 9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE::CHEMBL188865

SMILES: N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1

InChI Key: InChIKey=JJNKDTWKWYLERH-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50156086   
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))
BDBM50156086
PNG
(9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENY...)
Show SMILES N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
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PC cid
PC sid
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Article
PubMed
n/an/a 44n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)

More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50156086
PNG
(9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENY...)
Show SMILES N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
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Article
PubMed
n/an/a 210n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin S by using Z-Leu-Leu-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)

More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (human))
BDBM50156086
PNG
(9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENY...)
Show SMILES N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1
Show InChI InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
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PDB
Article
PubMed
n/an/a 3.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory concentration against recombinant human cathepsin K by using Z-Phe-Arg-AMC as synthetic substrate


J Med Chem 47: 5833-6 (2004)

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