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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50037312'   
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)		BDBM50037312
PNG
((R)-4-Ethylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES CCNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C27H29N5O5/c1-4-14-32(16-18-6-11-22-21(15-18)26(35)30-17(3)29-22)20-9-7-19(8-10-20)25(34)31-23(27(36)37)12-13-24(33)28-5-2/h1,6-11,15,23H,5,12-14,16H2,2-3H3,(H,28,33)(H,31,34)(H,36,37)(H,29,30,35)/t23-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells

J Med Chem 37: 3294-302 (1994)


BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair