BDBM50163012 (1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide::1N-methyl-4-[6-(3-chlorobenzylamino)-2-iodo-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide::CHEMBL175444
SMILES: CNC(=O)[C@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(Cl)c3)nc(I)nc12
InChI Key: InChIKey=QCATUPVGQKLFCK-KZOVSVDNSA-N
Data: 9 KI
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 (Mus musculus) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.20 | 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 Displacement of [125I]N6-(-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A3 receptor expressed in HEK293 cells | Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.60 | 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 Displacement of radioligand from human adenosine A3 receptor expressed in CHO cells | Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.60 | 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 Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells | J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a and A3 (Rattus norvegicus) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.90 | 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 Displacement of radioligand from rat A3 adenosine receptor | Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a and A3 (Rattus norvegicus) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.90 | 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 Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells | J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine A1 receptor (Mus musculus) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 210 | 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 Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse recombinant adenosine A1 receptor expressed in HEK293 cells | Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2.20E+3 | 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 Displacement of radioligand from human adenosine A1 receptor expressed in CHO cells | Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2.20E+3 | 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 Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells | J Med Chem 48: 1745-58 (2005) Article DOI: 10.1021/jm049580r BindingDB Entry DOI: 10.7270/Q23F4P52 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50163012 ((1S,2R,3S,4R,5S)-4-(6-(3-chlorobenzylamino)-2-iodo...) | 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 | >1.00E+4 | 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 Displacement of radioligand from human adenosine A2A receptor expressed in HEK293 cells | Bioorg Med Chem Lett 18: 2813-9 (2008) Article DOI: 10.1016/j.bmcl.2008.04.001 BindingDB Entry DOI: 10.7270/Q2XK8GFH | |||||||||||
More data for this Ligand-Target Pair |