BDBM50369985 CHEMBL609244

SMILES: CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccccc1

InChI Key: InChIKey=VHIOSLZQMMZIMG-OFRRTHGGSA-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 = 50369985   

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))	BDBM50369985 (CHEMBL609244) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccccc1 |r| Show InChI InChI=1S/C22H25N7O4/c1-2-25-21(32)18-16(30)17(31)22(33-18)29-12-26-15-19(23)27-14(28-20(15)29)9-11-24-10-8-13-6-4-3-5-7-13/h3-7,12,16-18,22,24,30-31H,2,8,10H2,1H3,(H,25,32)(H2,23,27,28)/t16-,17+,18-,22?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	9.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Virginia Curated by ChEMBL					Assay Description Binding affinity towards adenosine A2A receptor in rat brain striatum				J Med Chem 44: 531-9 (2001) BindingDB Entry DOI: 10.7270/Q20Z740K
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50369985 (CHEMBL609244) Show SMILES CCNC(=O)[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(N)nc(nc12)C#CNCCc1ccccc1 |r| Show InChI InChI=1S/C22H25N7O4/c1-2-25-21(32)18-16(30)17(31)22(33-18)29-12-26-15-19(23)27-14(28-20(15)29)9-11-24-10-8-13-6-4-3-5-7-13/h3-7,12,16-18,22,24,30-31H,2,8,10H2,1H3,(H,25,32)(H2,23,27,28)/t16-,17+,18-,22?/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	473	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Virginia Curated by ChEMBL					Assay Description Binding affinity towards adenosine A1 receptor in rat brain cortex				J Med Chem 44: 531-9 (2001) BindingDB Entry DOI: 10.7270/Q20Z740K
					More data for this Ligand-Target Pair