BDBM50182968 (2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-(ethylamino)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide::CHEMBL204526

SMILES: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1

InChI Key: InChIKey=HXKAJVZWXLHCCF-PCUSSDDASA-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 = 50182968   

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))	BDBM50182968 ((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1 Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.31	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))	BDBM50182968 ((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1 Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	5.59	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))	BDBM50182968 ((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1 Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	59.3	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]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))	BDBM50182968 ((2S,3S,4R,5R)-5-(2-((R,S)-3-cyclohexyl-3-hydroxypr...) Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CC(O)C1CCCCC1 Show InChI InChI=1S/C23H32N6O5/c1-3-24-20-16-21(28-15(27-20)11-10-14(30)13-8-6-5-7-9-13)29(12-26-16)23-18(32)17(31)19(34-23)22(33)25-4-2/h12-14,17-19,23,30-32H,3-9H2,1-2H3,(H,25,33)(H,24,27,28)/t14?,17-,18+,19-,23+/m0/s1	NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	8.97E+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