BDBM50182966 (2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-phenylpent-1-ynyl)-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-carboxamide::CHEMBL208311

SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1

InChI Key InChIKey=ABOGMJLHJDETEP-UGCAPWQASA-N

Data  4 KI

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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50182966   

TargetAdenosine receptor A3(Homo sapiens (Human))
University of Virginia

Curated by ChEMBL
LigandPNGBDBM50182966((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
Affinity DataKi:  2.42nMAssay Description:Displacement of [125I]ABA from human adenosine A3 receptor expressed in HEK cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A1(Homo sapiens (Human))
University of Virginia

Curated by ChEMBL
LigandPNGBDBM50182966((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
Affinity DataKi:  65.3nMAssay Description:Displacement of [125I]ABA from human adenosine A1 receptor expressed in HEK cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Homo sapiens (Human))
University of Virginia

Curated by ChEMBL
LigandPNGBDBM50182966((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
Affinity DataKi:  321nMAssay Description:Displacement of [125I]ZM241385 from human adenosine A2A receptor in HEK cellsMore data for this Ligand-Target Pair
TargetAdenosine receptor A2b(Homo sapiens (Human))
University of Virginia

Curated by ChEMBL
LigandPNGBDBM50182966((2S,3S,4R,5R)-N-ethyl-5-(6-(ethylamino)-2-(5-pheny...)
Show SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCC)nc(nc12)C#CCCCc1ccccc1
Show InChI InChI=1S/C25H30N6O4/c1-3-26-22-18-23(30-17(29-22)14-10-6-9-13-16-11-7-5-8-12-16)31(15-28-18)25-20(33)19(32)21(35-25)24(34)27-4-2/h5,7-8,11-12,15,19-21,25,32-33H,3-4,6,9,13H2,1-2H3,(H,27,34)(H,26,29,30)/t19-,20+,21-,25+/m0/s1
Affinity DataKi:  2.41E+4nMAssay Description:Displacement of [125I]ABOPX from human adenosine A2B receptor in HEK cellsMore data for this Ligand-Target Pair