BDBM50100418 (1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro-9H-purin-9-yl)-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide::(1S,2R,3S,4R,5S)-4-[2-Chloro-6-(3-iodo-benzylamino)-purin-9-yl]-2,3-dihydroxy-bicyclo[3.1.0]hexane-1-carboxylic acid methylamide::1N-methyl-4-[2-chloro-6-(3-iodobenzylamino)-9H-9-purinyl]-2,3-dihydroxy-(1S,2R,3S,4R,5S)-bicyclo[3.1.0]hexane-1-carboxamide::CHEMBL27376
SMILES: CNC(=O)[C@@]12C[C@@H]1[C@H]([C@H](O)[C@@H]2O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
InChI Key: InChIKey=AGCJNWSEWOWGRS-DDDALXFXSA-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 receptor A3 (Mus musculus) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.800 | 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 A2a and A3 (Rattus norvegicus) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.10 | 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) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.10 | 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 receptor A3 (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
NIDDK Curated by ChEMBL | Assay Description Ability to displace specific radioligand [125I]AB-MECA binding at human Adenosine A3 receptor expressed in CHO cells | Bioorg Med Chem Lett 11: 1333-7 (2001) BindingDB Entry DOI: 10.7270/Q2445N1F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.5 | 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 A3 (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.5 | 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 [3H]CGS21680 form human adenosine A3 receptor expressed in CHO cells | Bioorg Med Chem 16: 8546-56 (2008) Article DOI: 10.1016/j.bmc.2008.08.007 BindingDB Entry DOI: 10.7270/Q20R9P71 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.5 | 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 A1 receptor (Mus musculus) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 7.30 | 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 (Rattus norvegicus (rat)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 84 | 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 adenosine A1 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 A1 (Rattus norvegicus (rat)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 84 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
NIDDK Curated by ChEMBL | Assay Description Ability to displace specific radioligand [3H]R-PIA binding at Adenosine A1 receptor in rat brain membrane | Bioorg Med Chem Lett 11: 1333-7 (2001) BindingDB Entry DOI: 10.7270/Q2445N1F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 136 | 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 A1 (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 136 | 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)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 136 | 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 [3H]CCPA form human adenosine A1 receptor expressed in CHO cells | Bioorg Med Chem 16: 8546-56 (2008) Article DOI: 10.1016/j.bmc.2008.08.007 BindingDB Entry DOI: 10.7270/Q20R9P71 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | 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 | 784 | 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 | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | 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 | 784 | 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 [3H]R-PIA form human adenosine A2A receptor expressed in HEK cells | Bioorg Med Chem 16: 8546-56 (2008) Article DOI: 10.1016/j.bmc.2008.08.007 BindingDB Entry DOI: 10.7270/Q20R9P71 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | 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 | 784 | 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]-CGS- 21680 binding to human Adenosine A2A 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 Receptors A2a (A2a) (Rattus norvegicus (rat)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.66E+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 rat adenosine A2A 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 Receptors A2a (A2a) (Rattus norvegicus (rat)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 1.66E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
NIDDK Curated by ChEMBL | Assay Description Ability to displace specific radioligand [3H]-CGS- 21680 binding at A2A receptors (rA2A) in rat brain membrane | Bioorg Med Chem Lett 11: 1333-7 (2001) BindingDB Entry DOI: 10.7270/Q2445N1F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine A2a receptor (Mus musculus) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 5.35E+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 [3H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamidoadenosine from mouse recombinant adenosine A2A receptor expressed in... | 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)) | BDBM50100418 ((1S,2R,3S,4R,5S)-4-(6-(3-iodobenzylamino)-2-chloro...) | 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 | 5.25E+3 | n/a | n/a | n/a | n/a |
NIDDK Curated by ChEMBL | Assay Description Agonist efficacy as effective concentration to stimulate binding of [35S]GTP-gamma-S, by activation of human A3AR receptor | Bioorg Med Chem Lett 11: 1333-7 (2001) BindingDB Entry DOI: 10.7270/Q2445N1F | |||||||||||
More data for this Ligand-Target Pair |