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/Host (Institution)	Ligand	Target/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	pH	Temp °C
Endochitinase (Saccharomyces cerevisiae)	BDBM50331852 (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 KEGG B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	3.40E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of Saccharomyces cerevisiae CTS1				Bioorg Med Chem 18: 8334-40 (2010) Article DOI: 10.1016/j.bmc.2010.09.062 BindingDB Entry DOI: 10.7270/Q2NZ87WR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Acidic mammalian chitinase (AMCase) (Homo sapiens (Human))	BDBM50331852 (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 KEGG B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>2.50E+6	n/a	n/a	n/a	n/a	n/a	n/a
University of Dundee Curated by ChEMBL					Assay Description Inhibition of human chitinase				Bioorg Med Chem 18: 8334-40 (2010) Article DOI: 10.1016/j.bmc.2010.09.062 BindingDB Entry DOI: 10.7270/Q2NZ87WR
					More data for this Ligand-Target Pair
Chitinase (chiA1) (Neosartorya fumigata (Aspergillus fumigatus))	BDBM50331852 (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 B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	4.10E+5	n/a	n/a	n/a	n/a	n/a	n/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) Article DOI: 10.1016/j.bmc.2010.09.062 BindingDB Entry DOI: 10.7270/Q2NZ87WR
					More data for this Ligand-Target Pair