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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50004387'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
BDBM50004387
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H20Cl2FN3O5/c1-2-9-31(13-14-3-6-20-17(10-14)18(26)12-22(27)29-20)15-4-5-16(19(28)11-15)24(34)30-21(25(35)36)7-8-23(32)33/h1,3-6,10-12,21H,7-9,13H2,(H,30,34)(H,32,33)(H,35,36)/t21-/m0/s1
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Article
PubMed
n/an/a 23n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 35: 2761-8 (1992)


Article DOI: 10.1021/jm00093a007
BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair