Brief Information of the Compound and Protein
Compound Name
 Compound Info 
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}phenyl)formamido]pentanedioic acid
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 PubChem ID
CID: 135438608
Canonical SMILES
Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
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Compound Formula C24H23N5O6
Compound Structure
Protein Name
 Protein Info 
Thymidylate synthase
Protein Classification
Enzyme
>
Transferase
Uniprot ID
P04818
Gene Name
TYMS
Table of Molecular Bioactivities Related to the Compound and Protein
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000768 AML-1
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 7 nM
   TI
   LI
   LO
   TS
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
Ki = 20000 nM
   TI
   LI
   LO
   TS
CL000002 K-562
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 37 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 19.95 nM
2 IC50 = 20 nM
3 IC50 = 36 nM
4 IC50 = 64 nM
5 IC50 = 72 nM
6 IC50 = 85 nM
7 IC50 = 150 nM
8 IC50 = 180 nM
9 IC50 = 1500 nM
10 IC50 = 5000 nM
11 Ki = 30 nM