Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50152076'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50152076 (2-Hydroxymethyl-5-[6-(3-iodo-benzylamino)-2-(4-pyr...) Show SMILES OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(nc12)-n1cc(cn1)-c1ccccn1 Show InChI InChI=1S/C25H23IN8O4/c26-16-5-3-4-14(8-16)9-28-22-19-23(33(13-29-19)24-21(37)20(36)18(12-35)38-24)32-25(31-22)34-11-15(10-30-34)17-6-1-2-7-27-17/h1-8,10-11,13,18,20-21,24,35-37H,9,12H2,(H,28,31,32)/t18-,20-,21-,24?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Inc. Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cells				J Med Chem 47: 4766-73 (2004) Article DOI: 10.1021/jm049682h BindingDB Entry DOI: 10.7270/Q2959JBN
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