Reaction Details Report a problem with these data
Target
Adenosine receptor A3
Ligand
BDBM50583648
Substrate
n/a
Meas. Tech.
ChEMBL_2157941 (CHEMBL5042691)
Kd
6.2±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:
BDBM50583648
Synonyms:
CHEMBL5092175
Type:
Small organic molecule
Emp. Form.:
C57H66BF2N11O9S
Mol. Mass.:
1130.075
SMILES:
CCCn1c2nc([nH]c2c(=O)n(CCC)c1=O)-c1ccc(OCC(=O)NCCNC(=O)CCNC(=O)CCCCNC(=O)CCCCNC(=O)COc2ccc(\C=C\C3=[N+]4C(C=C3)=Cc3ccc(-c5cccs5)n3[B-]4(F)F)cc2)cc1 |c:63,65,t:60,(15.68,-14.66,;15.67,-13.11,;14.33,-12.34,;14.33,-10.79,;15.68,-10.02,;17.15,-10.49,;18.04,-9.24,;17.13,-8,;15.67,-8.48,;14.33,-7.7,;14.33,-6.15,;12.99,-8.48,;11.65,-7.71,;11.65,-6.16,;10.3,-5.39,;12.99,-10.02,;11.65,-10.8,;19.58,-9.22,;20.35,-10.54,;21.88,-10.53,;22.64,-9.19,;24.18,-9.17,;24.96,-10.5,;26.5,-10.48,;27.26,-9.14,;27.29,-11.81,;28.83,-11.79,;29.61,-13.11,;31.15,-13.09,;31.94,-14.42,;31.18,-15.76,;33.48,-14.4,;34.26,-15.73,;35.8,-15.71,;36.59,-17.03,;35.83,-18.38,;38.13,-17.02,;38.91,-18.34,;40.45,-18.32,;41.24,-19.65,;42.78,-19.63,;43.56,-20.95,;42.81,-22.3,;45.1,-20.94,;45.89,-22.26,;47.43,-22.24,;48.21,-23.57,;49.75,-23.55,;50.54,-24.88,;49.78,-26.22,;52.08,-24.86,;52.86,-26.18,;54.4,-26.17,;55.18,-27.5,;56.72,-27.48,;57.47,-26.14,;59.01,-26.12,;59.8,-27.44,;61.34,-27.42,;62.84,-27.77,;62.98,-29.31,;61.55,-29.92,;60.54,-28.75,;64.38,-29.97,;65.65,-29.08,;67.16,-29.42,;67.95,-28.09,;66.94,-26.93,;67.28,-25.43,;68.71,-24.81,;68.57,-23.27,;67.06,-22.92,;66.26,-24.25,;65.51,-27.54,;64.09,-26.87,;63.01,-25.79,;65.01,-25.63,;56.68,-24.81,;55.15,-24.83,;21.85,-7.86,;20.32,-7.89,)|
Structure:
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