BDBM50453794 CHEMBL2113554

SMILES: COc1ccccc1\C=C\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=UIZTWNBTXHSAEQ-KQRZKYSNSA-N

Data: 2 KI  2 EC50

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 = 50453794   

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 A1 (Rattus norvegicus (rat))	BDBM50453794 (CHEMBL2113554) Show SMILES COc1ccccc1\C=C\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C20H23N7O5/c1-31-12-7-3-2-5-11(12)6-4-8-23-26-20-24-17(21)14-18(25-20)27(10-22-14)19-16(30)15(29)13(9-28)32-19/h2-8,10,13,15-16,19,28-30H,9H2,1H3,(H3,21,24,25,26)/b6-4+,23-8+/t13-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	264	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Displacement of [3H]CHA from Adenosine A1 receptor of rat brain				J Med Chem 38: 3581-5 (1995) BindingDB Entry DOI: 10.7270/Q29C6Z2Z
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50453794 (CHEMBL2113554) Show SMILES COc1ccccc1\C=C\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C20H23N7O5/c1-31-12-7-3-2-5-11(12)6-4-8-23-26-20-24-17(21)14-18(25-20)27(10-22-14)19-16(30)15(29)13(9-28)32-19/h2-8,10,13,15-16,19,28-30H,9H2,1H3,(H3,21,24,25,26)/b6-4+,23-8+/t13-,15-,16-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	384	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatum				J Med Chem 38: 3581-5 (1995) BindingDB Entry DOI: 10.7270/Q29C6Z2Z
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50453794 (CHEMBL2113554) Show SMILES COc1ccccc1\C=C\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C20H23N7O5/c1-31-12-7-3-2-5-11(12)6-4-8-23-26-20-24-17(21)14-18(25-20)27(10-22-14)19-16(30)15(29)13(9-28)32-19/h2-8,10,13,15-16,19,28-30H,9H2,1H3,(H3,21,24,25,26)/b6-4+,23-8+/t13-,15-,16-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	1.97E+3	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Activitty at Adenosine A1 receptor of rat atria				J Med Chem 38: 3581-5 (1995) BindingDB Entry DOI: 10.7270/Q29C6Z2Z
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50453794 (CHEMBL2113554) Show SMILES COc1ccccc1\C=C\C=N\Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C20H23N7O5/c1-31-12-7-3-2-5-11(12)6-4-8-23-26-20-24-17(21)14-18(25-20)27(10-22-14)19-16(30)15(29)13(9-28)32-19/h2-8,10,13,15-16,19,28-30H,9H2,1H3,(H3,21,24,25,26)/b6-4+,23-8+/t13-,15-,16-,19-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	n/a	n/a	529	n/a	n/a	n/a	n/a
Universit£ di Milano Curated by ChEMBL					Assay Description Functional activity at Adenosine A2A receptor as vasorelaation of rat aorta				J Med Chem 38: 3581-5 (1995) BindingDB Entry DOI: 10.7270/Q29C6Z2Z
					More data for this Ligand-Target Pair