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BDBM50331852 8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE::8-Chloro-1,3-dimethyl-3,7-dihydro-purine-2,6-dione::8-Chloro-theophylline::CHEMBL88611

SMILES: Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O

InChI Key: InChIKey=RYIGNEOBDRVTHA-UHFFFAOYSA-N

Data: 1 KI  2 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 = 50331852   
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
Endochitinase


(Saccharomyces cerevisiae)
BDBM50331852
PNG
(8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DI...)
Show SMILES Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
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KEGG

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AffyNet 
MMDB
PDB
Article
PubMed
3.40E+5n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae CTS1


Bioorg Med Chem 18: 8334-40 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acidic mammalian chitinase (AMCase)


(Homo sapiens (Human))
BDBM50331852
PNG
(8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DI...)
Show SMILES Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
PDB
MMDB

Reactome pathway
SMPDB pathway
KEGG

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antibodypedia
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Article
PubMed
n/an/a>2.50E+6n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of human chitinase


Bioorg Med Chem 18: 8334-40 (2010)

More data for this
Ligand-Target Pair
Chitinase (chiA1)


(Neosartorya fumigata (Aspergillus fumigatus))
BDBM50331852
PNG
(8-CHLORO-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DI...)
Show SMILES Cn1c2nc(Cl)[nH]c2c(=O)n(C)c1=O
Show InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
PDB
MMDB

SMPDB pathway

UniProtKB/SwissProt

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CHEMBL
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PC cid
PC sid
PDB
UniChem

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AffyNet 
Article
PubMed
n/an/a 4.10E+5n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Aspergillus fumigatus ChiA1 expressed in Pichia pastoris after 70 mins


Bioorg Med Chem 18: 8334-40 (2010)

More data for this
Ligand-Target Pair