Reaction Details Report a problem with these data
Target
5'-nucleotidase
Ligand
BDBM511226
Substrate
n/a
Meas. Tech.
Inhibition of the CD73 Enzyme In Vitro
IC50
0.160±n/a nM
Citation
 Chen, L; Billedeau, RJ; Li, J Ectonucleotidase inhibitors and methods of use thereof US Patent  US11078228 Publication Date 8/3/2021 
Target
Name:
5'-nucleotidase
Synonyms:
5'-NT | 5'-nucleotidase (CD73) | 5NTD_HUMAN | CD_antigen=CD73 | Ecto-5'-nucleotidase | Ecto-5-nucleotidase (e5'NT) | NT5 | NT5E | NTE
Type:
Enzyme
Mol. Mass.:
63371.54
Organism:
Homo sapiens (Human)
Description:
P21589
Residue:
574
Sequence:
MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVNASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADINKWRIKLDNYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHTDEMFWNHVSMCILNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSTGSHCHGSFSLIFLSLWAVIFVLYQ
  
Inhibitor
Name:
BDBM511226
Synonyms:
2-(((2R,3S,4R,5R)-5-(2-chloro-6-((cyclopropylmethyl)amino)-9H-purin-9-yl)-3-ethynyl-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)-2-(4-(3-methyl-2-oxotetrahydropyrimidin-1 (2H)-yl)benzyl)malonic acid | US11078228, Example 150
Type:
Small organic molecule
Emp. Form.:
C31H34ClN7O9
Mol. Mass.:
684.096
SMILES:
CN1CCCN(C1=O)c1ccc(CC(OC[C@H]2O[C@H]([C@H](O)[C@@]2(O)C#C)n2cnc3c(NCC4CC4)nc(Cl)nc23)(C(O)=O)C(O)=O)cc1 |r|
Structure:
Search PDB for entries with ligand similarity: