BindingDB logo
myBDB logout

BDBM15379 9-butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-purin-6-amine::9-butyl-8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine::CHEMBL112896::PU8::Purine-Based Inhibitor 6

SMILES: CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc12

InChI Key: InChIKey=IVPCTHKPOPQMSX-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 2 PDB IDs contain this monomer as substructures. 2 PDB IDs contain inhibitors having a similarity of 90% to 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 2 hits for monomerid = 15379   
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
Heat Shock Protein 90 (Hsp90)


(Homo sapiens (human))
BDBM15379
PNG
(9-butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-pur...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc12
Show InChI InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
KEGG

GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.00E+5n/an/an/an/an/an/a



RiboTargets Ltd

Curated by ChEMBL


Assay Description
Inhibition of ATP-ase activity in human colon tumour cell line (HCT116)


Bioorg Med Chem Lett 14: 325-8 (2003)

More data for this
Ligand-Target Pair
Heat Shock Protein 90 (Hsp90)


(Saccharomyces cerevisiae)
BDBM15379
PNG
(9-butyl-8-(2-chloro-3,4,5-trimethoxybenzyl)-9H-pur...)
Show SMILES CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)ncnc12
Show InChI InChI=1S/C19H24ClN5O3/c1-5-6-7-25-13(24-15-18(21)22-10-23-19(15)25)9-11-8-12(26-2)16(27-3)17(28-4)14(11)20/h8,10H,5-7,9H2,1-4H3,(H2,21,22,23)
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a>2.00E+5n/an/an/an/a7.437



Vernalis (R&D) Ltd



Assay Description
The HSP90 ATPase activity was determined by following the procedure of malachite green assay. The assay is based on quantitation of the green complex...


Chem Biol 11: 775-85 (2004)

More data for this
Ligand-Target Pair