BDBM50339076 (2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl)tetrahydrothiophene-3,4-diol::CHEMBL1688378

SMILES: CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1

InChI Key: InChIKey=VQABXXYIDMPKKB-DDHOLCJHSA-N

Data: 4 KI  2 EC50

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 6 hits for monomerid = 50339076   

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 A2a (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.19	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 Binding affinity to A2A adenosine receptor				J Med Chem 55: 538-52 (2012) Article DOI: 10.1021/jm201461q BindingDB Entry DOI: 10.7270/Q22Z160R
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by gamma counting				J Med Chem 55: 342-56 (2012) Article DOI: 10.1021/jm201229j BindingDB Entry DOI: 10.7270/Q2VQ334S
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor in HEK293 cells				ACS Med Chem Lett 9: 516-520 (2010) Article DOI: 10.1021/ml1001823 BindingDB Entry DOI: 10.7270/Q24T6KCC
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11.8	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells at 10 uM				ACS Med Chem Lett 9: 516-520 (2010) Article DOI: 10.1021/ml1001823 BindingDB Entry DOI: 10.7270/Q24T6KCC
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2B receptor expressed in CHO cells by cyclic AMP functional assay				ACS Med Chem Lett 9: 516-520 (2010) Article DOI: 10.1021/ml1001823 BindingDB Entry DOI: 10.7270/Q24T6KCC
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50339076 ((2R,3R,4S)-2-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl...) Show SMILES CCCCC#Cc1nc(N)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1 |r| Show InChI InChI=1S/C15H19N5O2S/c1-2-3-4-5-6-10-18-13(16)11-14(19-10)20(8-17-11)15-12(22)9(21)7-23-15/h8-9,12,15,21-22H,2-4,7H2,1H3,(H2,16,18,19)/t9-,12-,15-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	12	n/a	n/a	n/a	n/a
Ewha Womans University Curated by ChEMBL					Assay Description Agonist activity at human adenosine A2A receptor expressed in CHO cells by cyclic AMP functional assay				ACS Med Chem Lett 9: 516-520 (2010) Article DOI: 10.1021/ml1001823 BindingDB Entry DOI: 10.7270/Q24T6KCC
					More data for this Ligand-Target Pair