BDBM50182974 (2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-hydroxyoct-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide::CHEMBL376968

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

InChI Key: InChIKey=PWUXIWBJRPNBHD-CRFWSCARSA-N

Data: 4 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 4 hits for monomerid = 50182974   

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))	BDBM50182974 ((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...) Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.542	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Virginia Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cells				Bioorg Med Chem Lett 16: 2416-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.110 BindingDB Entry DOI: 10.7270/Q2833STJ
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM50182974 ((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...) Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Virginia Curated by ChEMBL					Assay Description Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cells				Bioorg Med Chem Lett 16: 2416-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.110 BindingDB Entry DOI: 10.7270/Q2833STJ
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM50182974 ((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...) Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/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	467	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Virginia Curated by ChEMBL					Assay Description Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cells				Bioorg Med Chem Lett 16: 2416-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.110 BindingDB Entry DOI: 10.7270/Q2833STJ
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM50182974 ((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-((S)-3-h...) Show SMILES CCCCC[C@H](O)C#Cc1nc(NCC)c2ncn([C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC)c2n1 Show InChI InChI=1S/C22H32N6O5/c1-4-7-8-9-13(29)10-11-14-26-19(23-5-2)15-20(27-14)28(12-25-15)22-17(31)16(30)18(33-22)21(32)24-6-3/h12-13,16-18,22,29-31H,4-9H2,1-3H3,(H,24,32)(H,23,26,27)/t13-,16-,17+,18-,22+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.47E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Virginia Curated by ChEMBL					Assay Description Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cells				Bioorg Med Chem Lett 16: 2416-8 (2006) Article DOI: 10.1016/j.bmcl.2006.01.110 BindingDB Entry DOI: 10.7270/Q2833STJ
					More data for this Ligand-Target Pair