BDBM50137522 CHEMBL3753012

SMILES: O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(nn12)-c1ccco1

InChI Key: InChIKey=PBXFOUQUQNIFAX-UHFFFAOYSA-N

Data: 3 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 4 hits for monomerid = 50137522   

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))	BDBM50137522 (CHEMBL3753012) Show SMILES O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H22N8O2/c30-21(23-15-10-5-2-6-11-15)27-20-26-18(22-14-8-3-1-4-9-14)25-19-24-17(28-29(19)20)16-12-7-13-31-16/h2,5-7,10-14H,1,3-4,8-9H2,(H3,22,23,24,25,26,27,28,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]NECA from human A2A adenosine receptor expressed in CHO cell membranes				Eur J Med Chem 108: 529-41 (2016) BindingDB Entry DOI: 10.7270/Q22R3THM
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50137522 (CHEMBL3753012) Show SMILES O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H22N8O2/c30-21(23-15-10-5-2-6-11-15)27-20-26-18(22-14-8-3-1-4-9-14)25-19-24-17(28-29(19)20)16-12-7-13-31-16/h2,5-7,10-14H,1,3-4,8-9H2,(H3,22,23,24,25,26,27,28,30)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	349	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]HEMADO from human A3 adenosine receptor expressed in CHO cell membranes				Eur J Med Chem 108: 529-41 (2016) BindingDB Entry DOI: 10.7270/Q22R3THM
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50137522 (CHEMBL3753012) Show SMILES O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H22N8O2/c30-21(23-15-10-5-2-6-11-15)27-20-26-18(22-14-8-3-1-4-9-14)25-19-24-17(28-29(19)20)16-12-7-13-31-16/h2,5-7,10-14H,1,3-4,8-9H2,(H3,22,23,24,25,26,27,28,30)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	946	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from human A1 adenosine receptor expressed in CHO cell membranes				Eur J Med Chem 108: 529-41 (2016) BindingDB Entry DOI: 10.7270/Q22R3THM
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50137522 (CHEMBL3753012) Show SMILES O=C(Nc1ccccc1)Nc1nc(NC2CCCCC2)nc2nc(nn12)-c1ccco1 Show InChI InChI=1S/C21H22N8O2/c30-21(23-15-10-5-2-6-11-15)27-20-26-18(22-14-8-3-1-4-9-14)25-19-24-17(28-29(19)20)16-12-7-13-31-16/h2,5-7,10-14H,1,3-4,8-9H2,(H3,22,23,24,25,26,27,28,30)	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	>3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Trieste Curated by ChEMBL					Assay Description Antagonist activity at human A2B adenosine receptor expressed in CHO cell membranes assessed as inhibition of NECA stimulated adenylyl cyclase activi...				Eur J Med Chem 108: 529-41 (2016) BindingDB Entry DOI: 10.7270/Q22R3THM
					More data for this Ligand-Target Pair