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Target
Sequence
Name
&
Ki
IC50
Kd
EC50
Rate constants
ΔG°
ΔH°
-TΔS°
pH (Enzymatic Assay)
pH (ITC)
Substrate or Competitor
Compound Mol. Wt.
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/
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Target Names &
Ki
IC50
Kd
EC50
ΔG°
ΔH°
-TΔS°
Enter Data
Deposition
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Sent Comments
null
SMILES:
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
InChI Key:
Find this compound or compounds like it in BindingDB or PDB:
Substructure
Similarity at least:
must be >=0.5
Exact match
Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB
Found
10
hits for monomerid = 50597191
Target/Host
(Institution)
Ligand
Target/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
k
off
s
-1
k
on
M
-1
s
-1
pH
Temp
°C
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
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:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A3
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
13
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
21
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
24
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
27
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
46
n/a
n/a
n/a
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
n/a
71
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A3
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
55
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A1
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
55
n/a
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
Adenosine receptor A3
(Homo sapiens (Human))
BDBM50597191
(CHEMBL5195631)
Show SMILES
Cn1nc(-c2ccccc2)c2cnnc(NCc3ccccc3)c12
Show InChI
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
PC cid
PC sid
UniChem
Article
PubMed
n/a
n/a
n/a
n/a
16
n/a
n/a
n/a
n/a
TBA
Citation and Details
Article DOI:
10.1021/acsmedchemlett.2c00052
BindingDB Entry DOI:
10.7270/Q20G3Q6Z
More data for this
Ligand-Target Pair
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