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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50408873'   
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)		BDBM50408873
PNG
(CHEMBL292920)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-34-35-37(25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1
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MMDB

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Similars
PubMed
 2.40n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity against thymidylate synthase from L1210 mouse leukemia cells; value given as 2.4,1.8

J Med Chem 43: 1910-26 (2000)


BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair