BDBM50009263 (2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9-yl)-N-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide::5-(6-Amino-2-hex-1-ynyl-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-carboxylic acid ethylamide::CHEMBL75416::tert-butyl 1-[3-(1-amino-2-benzyloxycarbamoylethylcarboxamido)-2-hydroxy-4-phenylbutyl]tetrahydro-1H-2-pyrrolecarboxylate
SMILES: CC(C)(C)OC(=O)C1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChI Key: InChIKey=UYYUHWSVKOGLPA-ZCCOPBOASA-N
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 Receptors A2a (A2a) (Rattus norvegicus (rat)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia Curated by ChEMBL | Assay Description Binding affinity towards adenosine A2A receptor in rat brain striatum | J Med Chem 44: 531-9 (2001) BindingDB Entry DOI: 10.7270/Q20Z740K | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Binding affinity to human recombinant adenosine A3 receptor | J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino Curated by ChEMBL | Assay Description Binding affinity against Human recombinant Adenosine A3 receptor stably transfected in CHO cells using [3H]NECA as radioligand | J Med Chem 45: 3271-9 (2002) BindingDB Entry DOI: 10.7270/Q2XW4KJP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | 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 | 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Binding affinity to human recombinant adenosine receptor A2a | J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | 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 | 6.40 | 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)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino Curated by ChEMBL | Assay Description Binding affinity against Human recombinant Adenosine A2A receptor stably transfected in CHO cells using [3H]NECA as radioligand | J Med Chem 45: 3271-9 (2002) BindingDB Entry DOI: 10.7270/Q2XW4KJP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universit£ di Camerino Curated by ChEMBL | Assay Description Binding affinity against Human recombinant Adenosine A1 receptor stably transfected in CHO cells using [3H]CCPA as radioligand | J Med Chem 45: 3271-9 (2002) BindingDB Entry DOI: 10.7270/Q2XW4KJP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Binding affinity to human recombinant adenosine A1 receptor | J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Rattus norvegicus (rat)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 130 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Virginia Curated by ChEMBL | Assay Description Binding affinity towards adenosine A1 receptor in rat brain cortex | J Med Chem 44: 531-9 (2001) BindingDB Entry DOI: 10.7270/Q20Z740K | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2b (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | n/a | n/a | 6.10E+3 | n/a | n/a | n/a | n/a |
Universit£ di Camerino Curated by ChEMBL | Assay Description Receptor-stimulated activity in CHO cells stably transfected with Human recombinant Adenosine A2B receptor using [3H]NECA as radioligand | J Med Chem 45: 3271-9 (2002) BindingDB Entry DOI: 10.7270/Q2XW4KJP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2b (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | 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 | 1.64E+5 | n/a | n/a | n/a | n/a |
National Institute of Diabetes and Digestive and Kidney Diseases Curated by ChEMBL | Assay Description Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as stimulation of adenylate cyclase | J Med Chem 51: 2088-99 (2008) Article DOI: 10.1021/jm701442d BindingDB Entry DOI: 10.7270/Q2R49RNV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2b (Homo sapiens (Human)) | BDBM50009263 ((2S,3S,4R,5R)-5-(6-amino-2-(hex-1-ynyl)-9H-purin-9...) | 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 | 6.10E+3 | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Agonist activity at human recombinant adenosine receptor A2b by cAMP assay | J Med Chem 57: 3623-50 (2014) Article DOI: 10.1021/jm4011669 BindingDB Entry DOI: 10.7270/Q28P621J | |||||||||||
More data for this Ligand-Target Pair |