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BDBM50006692 2-{2,3-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ;hydrate(2H2O)::CHEMBL420204

SMILES: Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3F)cc2c(=O)[nH]1

InChI Key: InChIKey=HMVAVIHLGREXJV-UHFFFAOYSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50006692   
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)
BDBM50006692
PNG
(2-{2,3-Difluoro-4-[(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3F)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H22F2N4O6/c1-3-10-31(12-14-4-6-17-16(11-14)24(35)29-13(2)28-17)19-8-5-15(21(26)22(19)27)23(34)30-18(25(36)37)7-9-20(32)33/h1,4-6,8,11,18H,7,9-10,12H2,2H3,(H,30,34)(H,32,33)(H,36,37)(H,28,29,35)
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Similars

Article
PubMed
n/an/a 1.70E+3n/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