Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50042465 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)) | BDBM50202998
(2-(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCCO)cc3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C24H27N9O3/c25-24-28-22-19(23-27-21(29-33(23)24)20-2-1-14-36-20)16-26-32(22)12-9-30-7-10-31(11-8-30)17-3-5-18(6-4-17)35-15-13-34/h1-6,14,16,34H,7-13,15H2,(H2,25,28) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50202997
(4-{4-[2-(5-amino-2-furan-2-yl-pyrazolo[4,3-e][1,2,...)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(O)cc3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C22H23N9O2/c23-22-26-20-17(21-25-19(27-31(21)22)18-2-1-13-33-18)14-24-30(20)12-9-28-7-10-29(11-8-28)15-3-5-16(32)6-4-15/h1-6,13-14,32H,7-12H2,(H2,23,26) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50426503
(CHEMBL2323587)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCC(O)=O)cc3)ncc2c2nc(nn12)-c1ccco1 Show InChI InChI=1S/C24H25N9O4/c25-24-28-22-18(23-27-21(29-33(23)24)19-2-1-13-36-19)14-26-32(22)12-9-30-7-10-31(11-8-30)16-3-5-17(6-4-16)37-15-20(34)35/h1-6,13-14H,7-12,15H2,(H2,25,28)(H,34,35) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50426504
(CHEMBL2323586)Show SMILES COCCOc1ccc(cc1)N1CCN(CCn2ncc3c2nc(N)n2nc(nc32)C(O)CCC(O)=O)CC1 Show InChI InChI=1S/C25H33N9O5/c1-38-14-15-39-18-4-2-17(3-5-18)32-11-8-31(9-12-32)10-13-33-23-19(16-27-33)24-28-22(20(35)6-7-21(36)37)30-34(24)25(26)29-23/h2-5,16,20,35H,6-15H2,1H3,(H2,26,29)(H,36,37) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50426505
(CHEMBL2323589)Show InChI InChI=1S/C12H9N7O3/c13-12-16-10-6(4-14-18(10)5-8(20)21)11-15-9(17-19(11)12)7-2-1-3-22-7/h1-4H,5H2,(H2,13,16)(H,20,21) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50426506
(CHEMBL2323588)Show SMILES Nc1nc2n(CCN3CCN(CC3)c3ccc(OCC(O)=O)cc3)ncc2c2nc(nn12)C(O)CCC(O)=O Show InChI InChI=1S/C24H29N9O6/c25-24-28-22-17(23-27-21(29-33(23)24)18(34)5-6-19(35)36)13-26-32(22)12-9-30-7-10-31(11-8-30)15-1-3-16(4-2-15)39-14-20(37)38/h1-4,13,18,34H,5-12,14H2,(H2,25,28)(H,35,36)(H,37,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Dart Neuroscience LLC
Curated by ChEMBL
| Assay Description
Binding affinity to human adenosine A2a receptor by competition binding assay |
ACS Med Chem Lett 4: 5-6 (2013)
Article DOI: 10.1021/ml300397j
BindingDB Entry DOI: 10.7270/Q2HH6MC3 |
More data for this
Ligand-Target Pair | |
Search and Browse
