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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50004366'   
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)
BDBM50004366
PNG
(2-{4-[(2-Acetylamino-4-chloro-quinolin-6-ylmethyl)...)
Show SMILES CC(=O)Nc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H25ClN4O6/c1-3-12-32(15-17-4-9-22-20(13-17)21(28)14-24(30-22)29-16(2)33)19-7-5-18(6-8-19)26(36)31-23(27(37)38)10-11-25(34)35/h1,4-9,13-14,23H,10-12,15H2,2H3,(H,31,36)(H,34,35)(H,37,38)(H,29,30,33)/t23-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
n/an/a 1.20E+3n/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