BDBM50138527 CHEMBL150348::Methyl-thiocarbamic acid (2R,3S,4R)-3,4-dihydroxy-5-{6-[(R)-(tetrahydro-furan-3-yl)amino]-purin-9-yl}-tetrahydro-furan-2-ylmethyl ester

SMILES: CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12

InChI Key: InChIKey=OXVAPEGCPANDNE-ATJVVDHWSA-N

Data: 1 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 1 hit for monomerid = 50138527   

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))	BDBM50138527 (CHEMBL150348 | Methyl-thiocarbamic acid (2R,3S,4R)...) Show SMILES CNC(=S)OC[C@H]1OC([C@H](O)[C@@H]1O)n1cnc2c(NC3CCOC3)ncnc12 Show InChI InChI=1S/C16H22N6O5S/c1-17-16(28)26-5-9-11(23)12(24)15(27-9)22-7-20-10-13(18-6-19-14(10)22)21-8-2-3-25-4-8/h6-9,11-12,15,23-24H,2-5H2,1H3,(H,17,28)(H,18,19,21)/t8?,9-,11-,12-,15?/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	45	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
CV Therapeutics Curated by ChEMBL					Assay Description Binding affinity for adenosine A1 receptor determined using hamster DDT1 cell membranes with [3H]-CCPA as radioligand				Bioorg Med Chem Lett 14: 535-9 (2003) BindingDB Entry DOI: 10.7270/Q2QZ29DN
					More data for this Ligand-Target Pair