BDBM33218 Adenine, 1::CHEMBL226345::purine, 6

SMILES: Nc1ncnc2nc[nH]c12

InChI Key: InChIKey=GFFGJBXGBJISGV-UHFFFAOYSA-N

Data: 4 IC50

PDB links: 44 PDB IDs match this monomer. 18 PDB IDs contain this monomer as substructures. 18 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 4 hits for monomerid = 33218   

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
Heat shock protein HSP 90-beta (Homo sapiens (Human))	BDBM33218 (Adenine, 1 | CHEMBL226345 | purine, 6) Show SMILES Nc1ncnc2nc[nH]c12 Show InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	>4.00E+6	n/a	n/a	n/a	n/a	7.4	23
Vernalis (R&D) Ltd					Assay Description The assay is based upon displacement of a fluorescently labeled molecule, which binds specifically to the ATP-binding site of full-length human Hsp90...				J Med Chem 52: 4794-809 (2009) Article DOI: 10.1021/jm900357y BindingDB Entry DOI: 10.7270/Q2445JVZ
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM33218 (Adenine, 1 | CHEMBL226345 | purine, 6) Show SMILES Nc1ncnc2nc[nH]c12 Show InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Biological Chemistry and the Genomics Research Center Curated by ChEMBL					Assay Description Inhibition of human xanthine oxidase				Bioorg Med Chem 15: 3450-6 (2007) Article DOI: 10.1016/j.bmc.2007.03.010 BindingDB Entry DOI: 10.7270/Q2WD407G
					More data for this Ligand-Target Pair
Cyclin-dependent kinase 1 (Homo sapiens (Human))	BDBM33218 (Adenine, 1 | CHEMBL226345 | purine, 6) Show SMILES Nc1ncnc2nc[nH]c12 Show InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Charles University Curated by ChEMBL					Assay Description Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase oocytes of the starfish Marthasterias glacialis.				J Med Chem 40: 408-12 (1997) Article DOI: 10.1021/jm960666x BindingDB Entry DOI: 10.7270/Q2GF0SNG
					More data for this Ligand-Target Pair
Xanthine dehydrogenase/oxidase (Homo sapiens (Human))	BDBM33218 (Adenine, 1 | CHEMBL226345 | purine, 6) Show SMILES Nc1ncnc2nc[nH]c12 Show InChI InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	7.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Pharmaceutical Education and Research					Assay Description Inhibition assay of the xanthine oxidase reaction by various purine based inhibitors was measured in terms of the decrease in uric acid formation at ...				J Enzyme Inhib Med Chem 20: 317-24 (2005) Article DOI: 10.1080/14756360500112326 BindingDB Entry DOI: 10.7270/Q2F76B3T
					More data for this Ligand-Target Pair