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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50004388'   
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)
BDBM50004388
PNG
(2-{4-[(2-Amino-4-methyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES Cc1cc(N)nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc12
Show InChI InChI=1S/C26H26N4O5/c1-3-12-30(15-17-4-9-21-20(14-17)16(2)13-23(27)28-21)19-7-5-18(6-8-19)25(33)29-22(26(34)35)10-11-24(31)32/h1,4-9,13-14,22H,10-12,15H2,2H3,(H2,27,28)(H,29,33)(H,31,32)(H,34,35)/t22-/m0/s1
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MMDB

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Article
PubMed
n/an/a 350n/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