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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50004395'   
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)		BDBM50004395
PNG
(2-{4-[(2,4-Dichloro-quinolin-6-ylmethyl)-prop-2-yn...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)cc(Cl)c2c1)C(O)=O
Show InChI InChI=1S/C25H21Cl2N3O5/c1-2-11-30(14-15-3-8-20-18(12-15)19(26)13-22(27)28-20)17-6-4-16(5-7-17)24(33)29-21(25(34)35)9-10-23(31)32/h1,3-8,12-13,21H,9-11,14H2,(H,29,33)(H,31,32)(H,34,35)/t21-/m0/s1
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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