BDBM26596 3-[(6-amino-9H-purin-8-yl)sulfanyl]propanoic acid::A3NI1, 21

SMILES: Nc1ncnc2nc(SCCC(O)=O)[nH]c12

InChI Key: InChIKey=NCFCRBQEUIJUNG-UHFFFAOYSA-N

Data: 1 KI  1 IC50

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 = 26596   

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
Adenosine receptor A2a (Homo sapiens (Human))	BDBM26596 (3-[(6-amino-9H-purin-8-yl)sulfanyl]propanoic acid ...) Show SMILES Nc1ncnc2nc(SCCC(O)=O)[nH]c12 Show InChI InChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of human adenosine 2A receptor				J Med Chem 53: 1799-809 (2010) Article DOI: 10.1021/jm901647p BindingDB Entry DOI: 10.7270/Q20P1037
					More data for this Ligand-Target Pair
Apurinic-apyrimidinic endonuclease 1 (APE-1) (Homo sapiens (Human))	BDBM26596 (3-[(6-amino-9H-purin-8-yl)sulfanyl]propanoic acid ...) Show SMILES Nc1ncnc2nc(SCCC(O)=O)[nH]c12 Show InChI InChI=1S/C8H9N5O2S/c9-6-5-7(11-3-10-6)13-8(12-5)16-2-1-4(14)15/h3H,1-2H2,(H,14,15)(H3,9,10,11,12,13)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	7.5	30
University of Southern California					Assay Description To determine the extent of abasic residue cleavage by APE1, recombinant APE1 was preincubated with the potential inhibitors in reaction buffer. Then,...				J Med Chem 52: 20-32 (2009) Article DOI: 10.1021/jm800739m BindingDB Entry DOI: 10.7270/Q21J9822
					More data for this Ligand-Target Pair