Ki Summary

Reaction Details

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Target

Thymidylate synthase

Ligand

BDBM50021751

Substrate/Competitor

n/a

Meas. Tech.

ChEBML_209133

2400±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

BDBM50021751

n/a

Name

BDBM50021751

Synonyms:

CHEMBL3143106 | Phosphoric acid mono-{5-[5-(1,4-dimethoxy-3-methyl-naphthalen-2-yl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethyl} ester

Type

Small organic molecule

Emp. Form.

C22H25N2O10P

Mol. Mass.

508.4151

SMILES

COc1c(C)c(c(OC)c2ccccc12)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,wU:18.19,22.24,wD:20.22,(5.33,.71,;4,-.06,;4,-1.6,;2.66,-2.37,;1.33,-1.6,;2.66,-3.91,;4,-4.68,;4,-6.22,;5.33,-6.99,;5.33,-3.91,;6.66,-4.68,;8,-3.91,;8,-2.37,;6.66,-1.6,;5.33,-2.37,;1.33,-4.68,;-0,-3.91,;-1.34,-4.68,;-2.67,-3.91,;-4.08,-4.54,;-5.11,-3.39,;-6.64,-3.56,;-4.34,-2.06,;-4.96,-.65,;-6.5,-.49,;-7.12,.91,;-8.53,.29,;-5.72,1.54,;-7.75,2.32,;-2.83,-2.38,;-1.34,-6.22,;-2.67,-6.99,;-0,-6.99,;1.33,-6.22,;2.66,-6.99,)|

Structure