Reaction Details Report a problem with these data
Target
Adenosine receptor A2a
Ligand
BDBM551550
Substrate
n/a
Meas. Tech.
Measurement of A2a Binding Affinity Using Radioligand Binding
IC50
0.700±n/a nM
Citation
 Larsen, MA; Ali, A; Cumming, J; DeMong, D; Deng, Q; Graham, TH; Hennessy, E; Hoover, AJ; Liu, P; Liu, K; Mansoor, UF; Pan, J; Plummer, CW; Sather, A; Swaminathan, U; Wang, H; Zhang, Y 9-substituted amino triazolo quinazoline derivatives as adenosine receptor antagonists, pharmaceutical compositions and their use US Patent  US11312719 Publication Date 4/26/2022 
Target
Name:
Adenosine receptor A2a
Synonyms:
A2A adenosine receptor (hA2A) | AA2AR_HUMAN | ADENOSINE A2 | ADENOSINE A2a | ADORA2 | ADORA2A | Adenosine A2A receptor (A2AAR)
Type:
G Protein-Coupled Receptor (GPCR)
Mol. Mass.:
44716.46
Organism:
Homo sapiens (Human)
Description:
P29274
Residue:
412
Sequence:
MPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLKQMESQPLPGERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQEPFKAAGTSARVLAAHGSDGEQVSLRLNGHPPGVWANGSAPHPERRPNGYALGLVSGGSAQESQGNTGLPDVELLSHELKGVCPEPPGLDDPLAQDGAGVS
  
Inhibitor
Name:
BDBM551550
Synonyms:
Step 1: 4-nitro-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazole | US11312719, Example 96
Type:
Small organic molecule
Emp. Form.:
C26H33FN8O2
Mol. Mass.:
508.591
SMILES:
COc1cc2nc(N)n3nc(nc3c2cc1F)[C@H]1CC[C@@H](C)N(C1)c1cnn(c1)C1CCC(C)(O)CC1 |r,wU:17.19,20.23,(10.86,-26.5,;9.52,-27.27,;8.19,-26.5,;8.19,-24.96,;6.86,-24.19,;6.86,-22.65,;5.52,-21.88,;5.52,-20.34,;4.19,-22.65,;2.72,-22.17,;1.82,-23.42,;2.72,-24.66,;4.19,-24.19,;5.52,-24.96,;5.52,-26.5,;6.86,-27.27,;6.86,-28.81,;.28,-23.42,;-.49,-24.75,;-2.03,-24.75,;-2.8,-23.42,;-4.34,-23.42,;-2.03,-22.08,;-.49,-22.08,;-2.8,-20.75,;-2.18,-19.34,;-3.32,-18.31,;-4.65,-19.08,;-4.33,-20.59,;-6.06,-18.46,;-6.22,-16.93,;-7.63,-16.3,;-8.87,-17.2,;-9.64,-15.87,;-10.41,-17.2,;-8.71,-18.74,;-7.31,-19.36,)|
Structure:
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