Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A1' and Ligand = 'BDBM50377446' Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kJ/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50377446
((S,R)-MEFLOQUINE)Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 244 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description Inhibition of 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
(Homo sapiens (Human)) | BDBM50377446
((S,R)-MEFLOQUINE)Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 255 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114378 BindingDB Entry DOI: 10.7270/Q2377DQ0 |
More data for this Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50377446
((S,R)-MEFLOQUINE)Show SMILES O[C@@H]([C@@H]1CCCCN1)c1cc(nc2c(cccc12)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
KEGG PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 255 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vernalis (R&D) Ltd
Curated by ChEMBL
| Assay Description Binding affinity to human adenosine A1 receptor |
Bioorg Med Chem Lett 18: 2916-9 (2008)
Article DOI: 10.1016/j.bmcl.2008.03.075 BindingDB Entry DOI: 10.7270/Q2BR8T25 |
More data for this Ligand-Target Pair | |