BDBM50264168 (1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-2-(methylthio)-9H-purin-9-yl)-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate::CHEMBL522111

SMILES: CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(SC)nc12

InChI Key: InChIKey=MDEWERGSQOMPDJ-UOCLLMPSSA-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 = 50264168   

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 A3 (Homo sapiens (Human))	BDBM50264168 ((1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-...) Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(SC)nc12 |r| Show InChI InChI=1S/C22H24ClN5O4S/c1-3-32-20(31)22-8-13(22)15(16(29)17(22)30)28-10-25-14-18(26-21(33-2)27-19(14)28)24-9-11-5-4-6-12(23)7-11/h4-7,10,13,15-17,29-30H,3,8-9H2,1-2H3,(H,24,26,27)/t13-,15-,16+,17+,22+/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.01E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells				Bioorg Med Chem 16: 8546-56 (2008) Article DOI: 10.1016/j.bmc.2008.08.007 BindingDB Entry DOI: 10.7270/Q20R9P71
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50264168 ((1S,2R,3S,4R,5S)-ethyl 4-(6-(3-chlorobenzylamino)-...) Show SMILES CCOC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(SC)nc12 |r| Show InChI InChI=1S/C22H24ClN5O4S/c1-3-32-20(31)22-8-13(22)15(16(29)17(22)30)28-10-25-14-18(26-21(33-2)27-19(14)28)24-9-11-5-4-6-12(23)7-11/h4-7,10,13,15-17,29-30H,3,8-9H2,1-2H3,(H,24,26,27)/t13-,15-,16+,17+,22+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6.63E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL					Assay Description Displacement of [3H]CCPA form human adenosine A1 receptor expressed in CHO cells				Bioorg Med Chem 16: 8546-56 (2008) Article DOI: 10.1016/j.bmc.2008.08.007 BindingDB Entry DOI: 10.7270/Q20R9P71
					More data for this Ligand-Target Pair