Reaction Details Report a problem with these data
Target
Adenosine deaminase
Ligand
BDBM50149224
Substrate
n/a
Meas. Tech.
ChEMBL_31106 (CHEMBL640462)
Ki
1200±n/a nM
Citation
 Erlanson, DA; McDowell, RS; O'Brien, T Fragment-based drug discovery. J Med Chem 47:3463-82 (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:
BDBM50149224
Synonyms:
CHEMBL118106 | N-(4-{5-[(1H-Indol-2-ylamino)-methyl]-thiophen-2-yl}-thiazol-2-yl)-guanidine
Type:
Small organic molecule
Emp. Form.:
C17H16N6S2
Mol. Mass.:
368.479
SMILES:
NC(N)=Nc1nc(cs1)-c1ccc(CNc2cc3ccccc3[nH]2)s1 |(14.54,.89,;13.04,1.21,;12,.06,;12.56,2.68,;11.06,3,;9.92,1.96,;8.59,2.75,;8.9,4.24,;10.44,4.4,;7.17,2.12,;5.84,2.89,;4.7,1.86,;5.33,.46,;4.56,-.87,;3.02,-.87,;2.25,-2.22,;.71,-2.36,;.38,-3.88,;-.95,-4.65,;-.95,-6.19,;.38,-6.96,;1.73,-6.19,;1.73,-4.65,;2.88,-3.62,;6.84,.61,)|
Structure:
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