BDBM50252829 (2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyl-tetrahydrothiophene-2-carboxamide::CHEMBL522152::N6-(3-Iodo-benzyl)-9-(5'-methylaminocarbonyl-4'-thiobeta-D-ribofuranosyl)adenine
SMILES: CNC(=O)[C@H]1S[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
InChI Key: InChIKey=GWXXZRJKZRKCOK-MOROJQBDSA-N
Data: 14 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 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells | J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Seoul National University Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting analysis | J Med Chem 60: 3422-3437 (2017) Article DOI: 10.1021/acs.jmedchem.7b00241 BindingDB Entry DOI: 10.7270/Q2J105FT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells | Bioorg Med Chem 17: 8003-11 (2009) Article DOI: 10.1016/j.bmc.2009.10.011 BindingDB Entry DOI: 10.7270/Q29K4B9Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A3 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sahmyook University Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from human A3 adenosine receptor expressed in CHO cell membranes after 60 mins by gamma counting method | J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a and A3 (Rattus norvegicus) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.86 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Displacement of [125I]I-AB-MECA from rat adenosine A3 receptor expressed in CHO cells | J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a and A3 (Rattus norvegicus) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.86 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Binding affinity to rat adenosine A3 receptor | Bioorg Med Chem 17: 8003-11 (2009) Article DOI: 10.1016/j.bmc.2009.10.011 BindingDB Entry DOI: 10.7270/Q29K4B9Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Peroxisome proliferator-activated receptor delta (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sahmyook University Curated by ChEMBL | Assay Description Displacement of Fluormone-Pan-PPAR Green from human GST-tagged PPARdelta LBD by TR-FRET assay | J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 17.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | J Med Chem 51: 6609-13 (2008) Article DOI: 10.1021/jm8008647 BindingDB Entry DOI: 10.7270/Q2XG9QZG | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Seoul National University Curated by ChEMBL | Assay Description Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer | J Med Chem 60: 3422-3437 (2017) Article DOI: 10.1021/acs.jmedchem.7b00241 BindingDB Entry DOI: 10.7270/Q2J105FT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sahmyook University Curated by ChEMBL | Assay Description Displacement of [3H]CCPA from human A1 receptor expressed in CHO cell membranes after 60 mins by gamma counting method | J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A1 (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-9H-purin-9-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 20.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Displacement of [3H]R-PIA from human adenosine A1 receptor expressed in CHO cells | Bioorg Med Chem 17: 8003-11 (2009) Article DOI: 10.1016/j.bmc.2009.10.011 BindingDB Entry DOI: 10.7270/Q29K4B9Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-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 | 475 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Seoul National University Curated by ChEMBL | Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation analyzer | J Med Chem 60: 3422-3437 (2017) Article DOI: 10.1021/acs.jmedchem.7b00241 BindingDB Entry DOI: 10.7270/Q2J105FT | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-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 | 475 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sahmyook University Curated by ChEMBL | Assay Description Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cell membranes after 60 mins by gamma counting method | J Med Chem 60: 7459-7475 (2017) Article DOI: 10.1021/acs.jmedchem.7b00805 BindingDB Entry DOI: 10.7270/Q2XK8HQH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Adenosine receptor A2a (Homo sapiens (Human)) | BDBM50252829 ((2S,3S,4R,5R)-5-(6-(3-iodobenzylamino)-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 | 475 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ewha Womans University Curated by ChEMBL | Assay Description Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in CHO cells | Bioorg Med Chem 17: 8003-11 (2009) Article DOI: 10.1016/j.bmc.2009.10.011 BindingDB Entry DOI: 10.7270/Q29K4B9Z | |||||||||||
More data for this Ligand-Target Pair |