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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50406718'   
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)
BDBM50406718
PNG
(CHEMBL1202140)
Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H36N6O12/c1-2-15-40(17-19-3-8-23-22(16-19)31(46)36-18-35-23)21-6-4-20(5-7-21)30(45)39-26(34(51)52)10-13-28(42)37-24(32(47)48)9-12-27(41)38-25(33(49)50)11-14-29(43)44/h1,3-8,16,18,24-26H,9-15,17H2,(H,37,42)(H,38,41)(H,39,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H,35,36,46)/t24-,25-,26-/m0/s1
PDB
MMDB

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PC cid
PC sid
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Similars

Article
PubMed
0.970n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS


J Med Chem 35: 859-66 (1992)


Article DOI: 10.1021/jm00083a008
BindingDB Entry DOI: 10.7270/Q2G44RG7
More data for this
Ligand-Target Pair