Reaction Details Report a problem with these data
Target
Adenosine receptor A3
Ligand
BDBM50423874
Substrate
n/a
Meas. Tech.
ChEMBL_817485 (CHEMBL2027708)
Kd
5.6±n/a nM
Citation
 Vernall, AJ; Stoddart, LA; Briddon, SJ; Hill, SJ; Kellam, B Highly potent and selective fluorescent antagonists of the human adenosine A3 receptor based on the 1,2,4-triazolo[4,3-a]quinoxalin-1-one scaffold. J Med Chem 55:1771-82 (2012) [PubMed]  Article 
Target
Name:
Adenosine receptor A3
Synonyms:
A3 adenosine receptor (hA3) | AA3R_HUMAN | ADORA3 | Adenosine A3 receptor (A3AR)
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
36197.32
Organism:
Homo sapiens (Human)
Description:
P0DMS8
Residue:
318
Sequence:
MPNNSTALSLANVTYITMEIFIGLCAIVGNVLVICVVKLNPSLQTTTFYFIVSLALADIAVGVLVMPLAIVVSLGITIHFYSCLFMTCLLLIFTHASIMSLLAIAVDRYLRVKLTVRYKRVTTHRRIWLALGLCWLVSFLVGLTPMFGWNMKLTSEYHRNVTFLSCQFVSVMRMDYMVYFSFLTWIFIPLVVMCAIYLDIFYIIRNKLSLNLSNSKETGAFYGREFKTAKSLFLVLFLFALSWLPLSIINCIIYFNGEVPQLVLYMGILLSHANSMMNPIVYAYKIKKFKETYLLILKACVVCHPSDSLDTSIEKNSE
  
Inhibitor
Name:
BDBM50423874
Synonyms:
CHEMBL2024152
Type:
Small organic molecule
Emp. Form.:
C78H104N10O23
Mol. Mass.:
1549.7136
SMILES:
COc1ccc(cc1)-n1nc2c(NC(=O)CCC(=O)NCCOCCOCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)c3ccc(c(c3)C([O-])=O)-c3c4ccc(cc4oc4cc(ccc34)=[N+](C)C)N(C)C)nc3ccccc3n2c1=O |(5.15,-2.54,;4.37,-1.21,;2.83,-1.22,;2.07,-2.56,;.53,-2.57,;-.24,-1.24,;.51,.1,;2.05,.11,;-1.78,-1.25,;-2.69,-.01,;-4.15,-.5,;-5.49,.27,;-5.5,1.81,;-4.17,2.58,;-4.17,4.12,;-2.83,1.82,;-1.5,2.6,;-.16,1.83,;-.15,.3,;1.17,2.61,;2.51,1.85,;3.84,2.63,;5.17,1.86,;6.5,2.64,;7.84,1.88,;9.17,2.65,;10.51,1.89,;11.84,2.67,;13.18,1.9,;14.51,2.68,;14.5,4.22,;15.84,1.92,;17.17,2.69,;18.51,1.93,;19.84,2.71,;21.18,1.95,;22.51,2.72,;23.84,1.96,;25.17,2.74,;26.51,1.97,;27.84,2.75,;29.18,1.99,;30.51,2.76,;31.85,2,;33.18,2.78,;34.51,2.01,;35.84,2.79,;37.18,2.03,;38.51,2.8,;39.85,2.04,;41.18,2.82,;42.52,2.06,;43.85,2.83,;45.18,2.07,;46.51,2.85,;47.85,2.08,;49.18,2.86,;50.52,2.1,;51.85,2.87,;53.19,2.11,;54.52,2.89,;55.85,2.12,;57.18,2.9,;58.52,2.14,;59.85,2.91,;61.19,2.15,;62.52,2.93,;63.85,2.17,;65.18,2.94,;66.52,2.18,;67.85,2.96,;67.84,4.5,;69.19,2.19,;69.19,.65,;70.53,-.11,;71.86,.67,;71.85,2.21,;70.51,2.97,;71.84,3.76,;73.16,4.54,;70.5,4.52,;73.2,-.1,;73.21,-1.63,;71.89,-2.4,;71.9,-3.93,;73.23,-4.69,;74.54,-3.92,;74.53,-2.4,;75.87,-1.62,;75.86,-.08,;77.19,.69,;77.19,2.24,;75.84,3,;74.51,2.22,;74.52,.69,;78.52,3.01,;79.86,2.25,;78.51,4.55,;73.24,-6.23,;71.91,-7.01,;74.58,-6.99,;-6.81,-.5,;-6.8,-2.03,;-8.13,-2.8,;-8.13,-4.34,;-6.8,-5.12,;-5.46,-4.34,;-5.47,-2.8,;-4.14,-2.03,;-2.68,-2.5,;-2.19,-3.96,)|
Structure:
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