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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50408132'   
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)
BDBM50408132
PNG
(CHEMBL284613)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(=O)N3CCCC3C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O7/c1-3-14-34(17-19-6-11-23-22(16-19)28(39)32-18(2)31-23)21-9-7-20(8-10-21)27(38)33-24(12-13-26(36)37)29(40)35-15-4-5-25(35)30(41)42/h1,6-11,16,24-25H,4-5,12-15,17H2,2H3,(H,33,38)(H,36,37)(H,41,42)(H,31,32,39)/t24-,25?/m0/s1
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MMDB

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PC sid
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Similars

Article
PubMed
35n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair