Reaction Details Report a problem with these data
Target
Adenosine receptor A3
Ligand
BDBM50583647
Substrate
n/a
Meas. Tech.
ChEMBL_2157941 (CHEMBL5042691)
Kd
31±n/a nM
Citation
 Comeo, E; Trinh, P; Nguyen, AT; Nowell, CJ; Kindon, ND; Soave, M; Stoddart, LA; White, JM; Hill, SJ; Kellam, B; Halls, ML; May, LT; Scammells, PJ Development and Application of Subtype-Selective Fluorescent Antagonists for the Study of the Human Adenosine A J Med Chem 64:6670-6695 (2021) [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:
BDBM50583647
Synonyms:
CHEMBL5081913
Type:
Small organic molecule
Emp. Form.:
C49H52BF2N9O7S
Mol. Mass.:
959.866
SMILES:
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)cc1 |c:51,53,t:48,(40.32,-39.99,;40.32,-38.44,;38.98,-37.67,;38.97,-36.12,;40.32,-35.35,;41.79,-35.82,;42.68,-34.57,;41.77,-33.33,;40.31,-33.81,;38.97,-33.03,;38.97,-31.49,;37.64,-33.81,;36.3,-33.04,;36.29,-31.5,;34.95,-30.73,;37.64,-35.36,;36.3,-36.13,;44.21,-34.55,;44.99,-35.87,;46.52,-35.86,;47.27,-34.52,;48.81,-34.5,;49.6,-35.83,;51.13,-35.81,;51.89,-34.47,;51.92,-37.13,;53.46,-37.12,;54.24,-38.44,;55.78,-38.42,;56.56,-39.75,;55.81,-41.09,;58.1,-39.73,;58.89,-41.05,;60.43,-41.03,;61.21,-42.36,;62.75,-42.34,;63.53,-43.66,;62.78,-45,;65.07,-43.65,;65.85,-44.97,;67.39,-44.95,;68.17,-46.28,;69.71,-46.26,;70.46,-44.92,;72,-44.9,;72.79,-46.22,;74.32,-46.2,;75.82,-46.55,;75.96,-48.09,;74.54,-48.7,;73.52,-47.53,;77.36,-48.75,;78.63,-47.86,;80.13,-48.2,;80.93,-46.88,;79.91,-45.71,;80.26,-44.21,;81.68,-43.6,;81.54,-42.06,;80.03,-41.71,;79.24,-43.04,;78.49,-46.32,;77.07,-45.65,;75.99,-44.57,;77.99,-44.41,;69.67,-43.59,;68.14,-43.62,;46.48,-33.2,;44.95,-33.22,)|
Structure:
Search PDB for entries with ligand similarity: