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Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with Target = 'Adenosine receptor A2a' and Ligand = 'BDBM493757'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM493757
PNG
(US10988455, Example 1(xcv))
Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
PDB
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00101
BindingDB Entry DOI: 10.7270/Q2417231
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM493757
PNG
(US10988455, Example 1(xcv))
Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
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1.70n/an/an/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM493757
PNG
(US10988455, Example 1(xcv))
Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
PDB
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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
1.70n/an/an/an/an/an/an/an/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
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM493757
PNG
(US10988455, Example 1(xcv))
Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
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PDB
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US Patent
13.8n/an/an/an/an/an/an/an/a



Heptares Therapeutics Limited

US Patent


Assay Description
All test compounds were prepared as a stock solution of 10 mM in 100% DMSO.Inhibition binding assays were performed using 2.5 μg of membranes pr...


US Patent US10988455 (2021)


BindingDB Entry DOI: 10.7270/Q26Q21CT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM493757
PNG
(US10988455, Example 1(xcv))
Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
PDB
MMDB

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PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/a 299n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00101
BindingDB Entry DOI: 10.7270/Q2417231
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A2a


(Homo sapiens (Human))
BDBM493757
PNG
(US10988455, Example 1(xcv))
Show SMILES Cc1cc(cc(Cl)n1)-c1nnc(N)nc1-c1ccc(F)cc1
Show InChI InChI=1S/C15H11ClFN5/c1-8-6-10(7-12(16)19-8)14-13(20-15(18)22-21-14)9-2-4-11(17)5-3-9/h2-7H,1H3,(H2,18,20,22)
PDB
MMDB

NCI pathway
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KEGG

UniProtKB/SwissProt

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MCE
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/an/a 725n/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c00101
BindingDB Entry DOI: 10.7270/Q2417231
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)