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SMILES: Nc1nc(NCCN2CCC(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1

InChI Key: InChIKey=WUOOFKSGLYZAKD-UHFFFAOYSA-N

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 2 hits for monomerid = 50532555   

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))	BDBM50532555 (CHEMBL3937413) Show SMILES Nc1nc(NCCN2CCC(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting				J Med Chem 59: 6470-9 (2016) Article DOI: 10.1021/acs.jmedchem.6b00653
					More data for this Ligand-Target Pair				3D Structure (crystal)
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50532555 (CHEMBL3937413) Show SMILES Nc1nc(NCCN2CCC(CC2)c2ccccc2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H24N8O/c22-19-25-20(26-21-24-18(27-29(19)21)17-7-4-14-30-17)23-10-13-28-11-8-16(9-12-28)15-5-2-1-3-6-15/h1-7,14,16H,8-13H2,(H3,22,23,24,25,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	3.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Heptares Therapeutics Ltd Curated by ChEMBL					Assay Description Displacement of [3H]-ZM241385 from wild type human adenosine receptor A2a expressed in HEK293 cell membranes after 240 mins by scintillation counting				J Med Chem 59: 6470-9 (2016) Article DOI: 10.1021/acs.jmedchem.6b00653
					More data for this Ligand-Target Pair				3D Structure (crystal)