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Target
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Ki
IC50
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EC50
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Compile Data Set for Download or QSAR
Found
12
hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM50595579'
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
18
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
19
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
22
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
56
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
1.80
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
n/a
8.39E+3
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
2
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
2.90
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
n/a
0.900
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
n/a
94
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
n/a
109
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
Adenosine receptor A2a
(Homo sapiens (Human))
BDBM50595579
(CHEMBL5203469)
Show SMILES
CCCCC#Cc1nc(N)c2nc(-c3cccs3)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1 |r|
Show InChI
PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
Purchase
MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/a
n/a
n/a
2.70
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acs.jmedchem.2c00462
BindingDB Entry DOI:
10.7270/Q2NV9P8D
More data for this
Ligand-Target Pair
3D Structure (crystal)
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