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Reaction Details
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TargetThymidylate synthase
LigandBDBM18795
Substrate/CompetitorBDBM18754
Meas. Tech.Dihydrofolate Reductase (DHFR) Assay
IC50 380±n/a nM
Citation Gangjee, ALin, XKisliuk, RLMcGuire, JJ Synthesis of N-{4-[(2,4-diamino-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl}-L-glutamic acid and N-{4-[(2-amino-4-oxo-5-methyl-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)thio]benzoyl}-L-glutamic acid as dual inhibitors of dihydrofolate reductase and thymidylate synthase and a J Med Chem48:7215-22 (2005) [PubMed]  Article
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Thymidylate synthase
Name:Thymidylate synthase/GAR transformylase/AICAR transformylase
Synonyms:TS | TSase | Thymidylate synthase (TS)
Type:Enzyme
Mol. Mass.:35718.07
Organism:Homo sapiens (Human)
Description:n/a
Residue:313
Sequence:
MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFG
MQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDS
LGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMC
AWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHI
TGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEG
YNPHPTIKMEMAV
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  Blast E-value cutoff:
BDBM18795
NameBDBM18795
Synonyms:(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid | CHEMBL225071 | RTX | Raltitrexed | Tomudex | ZD1694
TypeSmall organic molecule
Emp. Form.C21H22N4O6S
Mol. Mass.458.488
SMILESCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Structure
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BDBM18754
NameBDBM18754
Synonyms:(2S)-2-[(4-{11-amino-13-oxo-2,4,8,10,12-pentaazatricyclo[7.4.0.0^{2,6}]trideca-1(9),11-dien-4-yl}phenyl)formamido]pentanedioate | 5,10-Methylene-THF | 5,10-Methylenetetrahydrofolate
TypeSmall organic molecule
Emp. Form.C20H21N7O6
Mol. Mass.455.4251
SMILESNc1nc2NCC3CN(CN3c2c(=O)[nH]1)c1ccc(cc1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Structure
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