Reaction Details Report a problem with these data
Target
Adenosine deaminase
Ligand
BDBM577292
Substrate
n/a
Meas. Tech.
Luciferase Reporter Assay
IC50
2.20±n/a nM
Citation
 Zhang, G; Zhou, C Pyrazolotriazolopyrimidine derivatives as A2A receptor antagonist US Patent  US11472811 Publication Date 10/18/2022 
Target
Name:
Adenosine deaminase
Synonyms:
ADA | ADA1 | ADA_HUMAN | Adenosine aminohydrolase
Type:
Enzyme
Mol. Mass.:
40759.44
Organism:
Homo sapiens (Human)
Description:
Human recombinant ADA was expressed and purified from an ADA-deficient bacterial strain.
Residue:
363
Sequence:
MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVIGMDKPLTLPDFLAKFDYYMPAIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVALVGQGLQEGERDFGVKARSILCCMRHQPNWSPKVVELCKKYQQQTVVAIDLAGDETIPGSSLLPGHVQAYQEAVKSGIHRTVHAGEVGSAEVVKEAVDILKTERLGHGYHTLEDQALYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRLKNDQANYSLNTDDPLIFKSTLDTDYQMTKRDMGFTEEEFKRLNINAAKSSFLPEDEKRELLDLLYKAYGMPPSASAGQNL
  
Inhibitor
Name:
BDBM577292
Synonyms:
US11472811, Example 76B
Type:
Small organic molecule
Emp. Form.:
C25H26N8O3
Mol. Mass.:
486.5257
SMILES:
C[C@](C(=O)NC1CCC(O)CC1)(c1ccccc1)n1ncc2c3nc(nn3c(N)nc12)-c1ccco1 |r,wU:1.19,wD:1.0,(.13,-.3,;-1.21,-1.07,;-2.47,-1.95,;-2.35,-3.48,;-3.86,-1.29,;-5.35,-1.69,;-6.83,-1.3,;-8.32,-1.69,;-9.09,-.35,;-9.09,1.19,;-7.61,-.74,;-6.12,-.35,;-1.31,.46,;-.03,1.32,;-.13,2.86,;-1.51,3.54,;-2.79,2.68,;-2.69,1.14,;.17,-1.77,;.41,-3.29,;1.93,-3.54,;2.63,-2.16,;4.12,-1.76,;5.41,-2.6,;6.6,-1.63,;6.05,-.2,;4.51,-.28,;3.43,.81,;3.82,2.3,;1.94,.41,;1.54,-1.07,;8.09,-2.03,;8.64,-3.47,;10.18,-3.39,;10.58,-1.9,;9.29,-1.06,)|
Structure:
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