BDBM50300882 (2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol::CHEMBL577902

SMILES: CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=RZECJIGAYNYQAD-WOUKDFQISA-N

Data: 4 KI  1 IC50

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 5 hits for monomerid = 50300882   

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))	BDBM50300882 ((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...) Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.27E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membrane after 60 mins				J Med Chem 52: 7669-77 (2009) Article DOI: 10.1021/jm900538v BindingDB Entry DOI: 10.7270/Q2J10379
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50300882 ((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...) Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal membrane after 60 mins				J Med Chem 52: 7669-77 (2009) Article DOI: 10.1021/jm900538v BindingDB Entry DOI: 10.7270/Q2J10379
					More data for this Ligand-Target Pair
Adenosine deaminase (Bos taurus (bovine))	BDBM50300882 ((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...) Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.14E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bar-Ilan University Curated by ChEMBL					Assay Description Inhibition of calf placental adenosine deaminase by Lineweaver-Burk plot analysis				J Med Chem 54: 107-21 (2011) Article DOI: 10.1021/jm101286g BindingDB Entry DOI: 10.7270/Q2K64K1Z
					More data for this Ligand-Target Pair
Adenosine Receptors A2a (A2a) (Rattus norvegicus (rat))	BDBM50300882 ((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...) Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.52E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Bonn Curated by ChEMBL					Assay Description Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membrane after 60 mins				J Med Chem 52: 7669-77 (2009) Article DOI: 10.1021/jm900538v BindingDB Entry DOI: 10.7270/Q2J10379
					More data for this Ligand-Target Pair
Bile salt export pump (Homo sapiens (Human))	BDBM50300882 ((2R,3R,4S,5R)-2-(6-amino-2-(propylthio)-9H-purin-9...) Show SMILES CCCSc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C13H19N5O4S/c1-2-3-23-13-16-10(14)7-11(17-13)18(5-15-7)12-9(21)8(20)6(4-19)22-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17)/t6-,8-,9-,12-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>1.00E+6	n/a	n/a	n/a	n/a	n/a	n/a
AstraZeneca Curated by ChEMBL					Assay Description Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-...				Drug Metab Dispos 40: 2332-41 (2012) Article DOI: 10.1124/dmd.112.047068 BindingDB Entry DOI: 10.7270/Q2ZP488M
					More data for this Ligand-Target Pair