BDBM50513530 CHEMBL4446422

SMILES: Nc1nc(N\N=C\c2ccc(o2)-c2ccc(Br)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Key: InChIKey=XTDKAAMWJMRALL-HSYXGJODSA-N

Data: 2 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 2 hits for monomerid = 50513530   

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 (Homo sapiens (Human))	BDBM50513530 (CHEMBL4446422) Show SMILES Nc1nc(N\N=C\c2ccc(o2)-c2ccc(Br)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H20BrN7O5/c22-11-3-1-10(2-4-11)13-6-5-12(33-13)7-25-28-21-26-18(23)15-19(27-21)29(9-24-15)20-17(32)16(31)14(8-30)34-20/h1-7,9,14,16-17,20,30-32H,8H2,(H3,23,26,27,28)/b25-7+/t14-,16-,17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Engineering Research Center for the Emergency Drug Curated by ChEMBL					Assay Description Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting meth...				Eur J Med Chem 179: 310-324 (2019) Article DOI: 10.1016/j.ejmech.2019.06.050
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50513530 (CHEMBL4446422) Show SMILES Nc1nc(N\N=C\c2ccc(o2)-c2ccc(Br)cc2)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |r| Show InChI InChI=1S/C21H20BrN7O5/c22-11-3-1-10(2-4-11)13-6-5-12(33-13)7-25-28-21-26-18(23)15-19(27-21)29(9-24-15)20-17(32)16(31)14(8-30)34-20/h1-7,9,14,16-17,20,30-32H,8H2,(H3,23,26,27,28)/b25-7+/t14-,16-,17-,20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Engineering Research Center for the Emergency Drug Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human cloned adenosine receptor A2A expressed in HEK-293 cell membrane incubated for 60 mins by microbeta counting ...				Eur J Med Chem 179: 310-324 (2019) Article DOI: 10.1016/j.ejmech.2019.06.050
					More data for this Ligand-Target Pair