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BDBM50006686 2-{2,5-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ;hydrate(0.5H2O)::CHEMBL73902

SMILES: Cc1nc2ccc(CN(CC#C)c3cc(F)c(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1

InChI Key: InChIKey=DZFXSEGBQJGJOL-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50006686   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50006686
PNG
(2-{2,5-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3cc(F)c(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H22F2N4O6/c1-3-8-31(12-14-4-5-19-16(9-14)24(35)29-13(2)28-19)21-11-17(26)15(10-18(21)27)23(34)30-20(25(36)37)6-7-22(32)33/h1,4-5,9-11,20H,6-8,12H2,2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)
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MMDB

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Similars

Article
PubMed
n/an/a 600n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


Article DOI: 10.1021/jm00090a024
BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair