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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Adenosine Receptors A2a (A2a)' and Ligand = 'BDBM50190709'   
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 Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50190709
PNG
(8-(4-(4-benzylpiperazin-1-ylsulfonyl)phenyl)-1-pro...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)
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PubMed
93.7n/an/an/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatal membranes


J Med Chem 49: 4384-91 (2006)


Article DOI: 10.1021/jm060277v
BindingDB Entry DOI: 10.7270/Q2DV1JHP
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50190709
PNG
(8-(4-(4-benzylpiperazin-1-ylsulfonyl)phenyl)-1-pro...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)
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PubMed
93.7n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]MSX-2 from rat brain striatum adenosine A2A receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair
Adenosine Receptors A2a (A2a)


(Rattus norvegicus (rat))
BDBM50190709
PNG
(8-(4-(4-benzylpiperazin-1-ylsulfonyl)phenyl)-1-pro...)
Show SMILES CCCn1c(=O)[nH]c2nc([nH]c2c1=O)-c1ccc(cc1)S(=O)(=O)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H28N6O4S/c1-2-12-31-24(32)21-23(28-25(31)33)27-22(26-21)19-8-10-20(11-9-19)36(34,35)30-15-13-29(14-16-30)17-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,26,27)(H,28,33)
PDB
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Reactome pathway
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
93.7n/an/an/an/an/an/an/an/a



Institute

Curated by ChEMBL


Assay Description
Binding affinity to rat adenosine A2A receptor


J Med Chem 52: 3994-4006 (2009)


Article DOI: 10.1021/jm900413e
BindingDB Entry DOI: 10.7270/Q24J0G1M
More data for this
Ligand-Target Pair