Found 10 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50011294' 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 A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Antagonist activity at human adenosine A2A receptor expressed in HEK293 cell membranes assessed as decrease in CGS-21680/forskolin-induced cAMP level... |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 3.40 | 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.2021.113907 BindingDB Entry DOI: 10.7270/Q20K2DJC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 3.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [3H]-ZM241385 from recombinant human A2A receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting me... |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113214 BindingDB Entry DOI: 10.7270/Q2B2801W |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| 5 | 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.2021.113907 BindingDB Entry DOI: 10.7270/Q20K2DJC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Antagonist activity at human adenosine 2A receptor (409 to 412 residues) expressed in CHO cells using Ysi-poly-1-lysine as substrate incubated for 1 ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c00237 BindingDB Entry DOI: 10.7270/Q2M330F6 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| 5 | 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 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 | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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| 8.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay |
Citation and Details
Article DOI: 10.1016/j.ejmech.2019.111879 BindingDB Entry DOI: 10.7270/Q24T6P0P |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Advinus Therapeutics Ltd.
Curated by ChEMBL
| Assay Description Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins |
J Med Chem 60: 681-694 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01584 BindingDB Entry DOI: 10.7270/Q23J3G74 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 11 | 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 | 3D Structure (crystal) |
Adenosine receptor A2a
(Rattus norvegicus (rat)) | BDBM50011294
(A2A | Ro-4494351 | Ro-4494351-002 | Ro-4494351000 ...)Show SMILES COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCC(C)(O)CC3)nc12 Show InChI InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24) | PDB MMDB
Reactome pathway KEGG
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| 19 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Displacement of [3H]-ZM241385 from A2A receptor in rat brain corpora striata incubated for 70 mins by liquid scintillation counting method |
Citation and Details
Article DOI: 10.1016/j.ejmech.2021.113214 BindingDB Entry DOI: 10.7270/Q2B2801W |
More data for this Ligand-Target Pair | |