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BDBM50156087 9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE::9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile::9-cyclopentyl-6-{2-[3-(4-methylpiperazin-1-yl)propoxy]phenylamino}-9H-purine-2-carbonitrile::CHEMBL188139::NVP-ABJ688

SMILES: CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1

InChI Key: InChIKey=VWGLHPDSAYQVRM-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 = 50156087   
Target
(Institution)
LigandTarget
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))
BDBM50156087
PNG
(9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PR...)
Show SMILES CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1
Show InChI InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
PDB
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PC cid
PC sid
PDB
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Similars

AffyNet 
PDB
Article
PubMed
n/an/a 7n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (human))
BDBM50156087
PNG
(9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PR...)
Show SMILES CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1
Show InChI InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
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PC sid
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Article
PubMed
n/an/a 82n/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


Citation and Details
More data for this
Ligand-Target Pair
Cathepsin (S and K)


(Homo sapiens (Human))
BDBM50156087
PNG
(9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PR...)
Show SMILES CN1CCN(CCCOc2ccccc2Nc2nc(nc3n(cnc23)C2CCCC2)C#N)CC1
Show InChI InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
PDB
MMDB

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UniProtKB/SwissProt

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DrugBank
antibodypedia
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PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 260n/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


Citation and Details
More data for this
Ligand-Target Pair