Ki Summary

Reaction Details

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Target

Thymidylate synthase

Ligand

BDBM50021746

Substrate/Competitor

n/a

Meas. Tech.

ChEBML_209133

1400±n/a nM

Citation

Al-Razzak, LA; Schwepler, D; Decedue, CJ; Balzarini, J; De Clercq, E; Mertes, MP 5-Quinone derivatives of 2'-deoxyuridine 5'-phosphate: inhibition and inactivation of thymidylate synthase, antitumor cell, and antiviral studies. J Med Chem30:409-19 (1987) [PubMed]

More Info.:

Get all data from this article, Assay Method

Thymidylate synthase

Name:

Thymidylate synthase

Synonyms:

TSase | TYSY_LACCA | Thymidylate Synthase (TS) | Thymidylate synthase | thyA

Type:

Enzyme

Mol. Mass.:

36576.54

Organism:

Lactobacillus casei

Description:

n/a

Residue:

316

Sequence:

MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSE
LLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHE
EMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRL
IVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLV
AHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIK
LLNYDPYPAIKAPVAV

BDBM50021746

n/a

Name

BDBM50021746

Synonyms:

CHEMBL3143107 | Phosphoric acid mono-{5-[5-(2,5-dimethoxy-3,4,6-trimethyl-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethyl} ester

Type

Small organic molecule

Emp. Form.

C20H27N2O10P

Mol. Mass.

486.4095

SMILES

COc1c(C)c(C)c(OC)c(c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,wU:16.16,20.21,wD:18.19,(6.41,-2.05,;4.88,-2.21,;4.25,-3.62,;5.16,-4.87,;6.69,-4.7,;4.53,-6.27,;5.44,-7.52,;3,-6.43,;2.38,-7.84,;3.28,-9.09,;2.1,-5.19,;2.72,-3.78,;1.82,-2.53,;.57,-5.35,;-.34,-4.1,;-1.87,-4.26,;-2.78,-3.02,;-4.32,-3.02,;-4.79,-1.55,;-6.26,-1.08,;-3.55,-.65,;-3.55,.89,;-4.88,1.66,;-4.88,3.2,;-6.42,3.2,;-3.34,3.2,;-4.88,4.74,;-2.3,-1.55,;-2.5,-5.67,;-4.03,-5.83,;-1.59,-6.92,;-.06,-6.75,;.84,-8,)|

Structure