BDBM50453663 CHEMBL2113689

SMILES: OCCn1cnc2c(NCc3cccc(I)c3)ncnc12

InChI Key: InChIKey=DNQAXYGECDSJRS-UHFFFAOYSA-N

Data: 3 KI

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 = 50453663   

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 Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50453663 (CHEMBL2113689) Show SMILES OCCn1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C14H14IN5O/c15-11-3-1-2-10(6-11)7-16-13-12-14(18-8-17-13)20(4-5-21)9-19-12/h1-3,6,8-9,21H,4-5,7H2,(H,16,17,18)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	1.51E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A2A receptor from rat brain.				J Med Chem 38: 1720-35 (1995) BindingDB Entry DOI: 10.7270/Q21Z453H
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50453663 (CHEMBL2113689) Show SMILES OCCn1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C14H14IN5O/c15-11-3-1-2-10(6-11)7-16-13-12-14(18-8-17-13)20(4-5-21)9-19-12/h1-3,6,8-9,21H,4-5,7H2,(H,16,17,18)	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.29E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A1 receptor from rat brain.				J Med Chem 38: 1720-35 (1995) BindingDB Entry DOI: 10.7270/Q21Z453H
					More data for this Ligand-Target Pair
Adenosine receptor A2a and A3 (Rattus norvegicus)	BDBM50453663 (CHEMBL2113689) Show SMILES OCCn1cnc2c(NCc3cccc(I)c3)ncnc12 Show InChI InChI=1S/C14H14IN5O/c15-11-3-1-2-10(6-11)7-16-13-12-14(18-8-17-13)20(4-5-21)9-19-12/h1-3,6,8-9,21H,4-5,7H2,(H,16,17,18)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	6.25E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes Curated by ChEMBL					Assay Description Binding affinity against adenosine A3 receptor from rat brain.				J Med Chem 38: 1720-35 (1995) BindingDB Entry DOI: 10.7270/Q21Z453H
					More data for this Ligand-Target Pair