BDBM50454666 CHEMBL2112627

SMILES: OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12

InChI Key: InChIKey=GKJYURKCQMTNAY-UNMKOGDSSA-N

Data: 3 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 3 hits for monomerid = 50454666   

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))	BDBM50454666 (CHEMBL2112627) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	81	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ghent Curated by ChEMBL					Assay Description Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex				J Med Chem 40: 3765-72 (1997) Article DOI: 10.1021/jm970176k BindingDB Entry DOI: 10.7270/Q2RF5VP4
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Rattus norvegicus (rat))	BDBM50454666 (CHEMBL2112627) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	110	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ghent Curated by ChEMBL					Assay Description Affinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane.				J Med Chem 40: 3765-72 (1997) Article DOI: 10.1021/jm970176k BindingDB Entry DOI: 10.7270/Q2RF5VP4
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50454666 (CHEMBL2112627) Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@H]1NC(=O)c1ccc(Cl)cc1)n1cnc2c(NC3CCCC3)ncnc12 Show InChI InChI=1S/C22H25ClN6O4/c23-13-7-5-12(6-8-13)21(32)28-16-15(9-30)33-22(18(16)31)29-11-26-17-19(24-10-25-20(17)29)27-14-3-1-2-4-14/h5-8,10-11,14-16,18,22,30-31H,1-4,9H2,(H,28,32)(H,24,25,27)/t15-,16+,18-,22-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	580	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Ghent Curated by ChEMBL					Assay Description Affinity for adenosine A2a receptor was determined on rat striatal membrane using [3H]-CGS- 21680 as radioligand				J Med Chem 40: 3765-72 (1997) Article DOI: 10.1021/jm970176k BindingDB Entry DOI: 10.7270/Q2RF5VP4
					More data for this Ligand-Target Pair