BDBM80765 8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-2-isoxazolin-5-yl)methyl]xanthine::8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]purine-2,6-dione::8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-4,5-dihydroisoxazol-5-yl)methyl]purine-2,6-dione::MLS000039591::SMR000037549::cid_666224

SMILES: COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2n1CC1CC(=NO1)c1ccccc1

InChI Key: InChIKey=DBHNZKYKRJTFAT-UHFFFAOYSA-N

Data: 2 EC50

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 = 80765   

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
Hexokinase type I (Homo sapiens (Human))	BDBM80765 (8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-...) Show SMILES COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2n1CC1CC(=NO1)c1ccccc1 |c:29| Show InChI InChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	n/a	n/a	3.51E+4	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2765CSM
					More data for this Ligand-Target Pair
putative hexokinase HKDC1 (Homo sapiens (Human))	BDBM80765 (8-(3,4-dimethoxyphenyl)-1,3-dimethyl-7-[(3-phenyl-...) Show SMILES COc1ccc(cc1OC)-c1nc2n(C)c(=O)n(C)c(=O)c2n1CC1CC(=NO1)c1ccccc1 |c:29| Show InChI InChI=1S/C25H25N5O5/c1-28-23-21(24(31)29(2)25(28)32)30(14-17-13-18(27-35-17)15-8-6-5-7-9-15)22(26-23)16-10-11-19(33-3)20(12-16)34-4/h5-12,17H,13-14H2,1-4H3	GoogleScholar AffyNet	Purchase PC cid PC sid UniChem	PCBioAssay	n/a	n/a	n/a	n/a	3.34E+4	n/a	n/a	n/a	n/a
Burnham Center for Chemical Genomics Curated by PubChem BioAssay					Assay Description Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego, C...				PubChem Bioassay (2011) BindingDB Entry DOI: 10.7270/Q2R78CQV
					More data for this Ligand-Target Pair