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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50004385'   
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)		BDBM50004385
PNG
(2-{4-[(4-Chloro-2-ethyl-quinolin-6-ylmethyl)-prop-...)
Show SMILES CCc1cc(Cl)c2cc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H26ClN3O5/c1-3-13-31(16-17-5-10-23-21(14-17)22(28)15-19(4-2)29-23)20-8-6-18(7-9-20)26(34)30-24(27(35)36)11-12-25(32)33/h1,5-10,14-15,24H,4,11-13,16H2,2H3,(H,30,34)(H,32,33)(H,35,36)/t24-/m0/s1
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n/an/a 990n/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)


BindingDB Entry DOI: 10.7270/Q2K9385P
More data for this
Ligand-Target Pair