Reaction Details Report a problem with these data
Target
Adenosine deaminase
Ligand
BDBM22931
Substrate
BDBM14487
Meas. Tech.
ADA Inhibition Assay
pH
7.4±n/a
Temperature
295.15±n/a K
Ki
11±n/a nM
Comments
Tight-binding inhibitory mode.
Citation
 Terasaka, T; Kinoshita, T; Kuno, M; Seki, N; Tanaka, K; Nakanishi, I Structure-based design, synthesis, and structure-activity relationship studies of novel non-nucleoside adenosine deaminase inhibitors. J Med Chem 47:3730-43 (2004) [PubMed]  Article 
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:
BDBM22931
Synonyms:
1-[(2R)-1-hydroxy-4-[6-(5-phenylpentanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide | Hybrid compound 1(FR235999) derivative, 4e
Type:
Small organic molecule
Emp. Form.:
C27H31N5O3
Mol. Mass.:
473.5667
SMILES:
NC(=O)c1cn(cn1)[C@@H](CO)CCn1ccc2ccc(NC(=O)CCCCc3ccccc3)cc12 |r|
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
BDBM14487
Synonyms:
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol | Adenine-beta-D-arabinofuranoside | Adenosine | CHEMBL477 | N6-Methylado | [U-14C]adenosine | cid_191 | cid_60961
Type:
Nucleoside or nucleotide
Emp. Form.:
C10H13N5O4
Mol. Mass.:
267.2413
SMILES:
Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Structure:
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