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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50037317'   
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)		BDBM50037317
PNG
((R)-4-Methylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-di...)
Show SMILES CNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C26H27N5O5/c1-4-13-31(15-17-5-10-21-20(14-17)25(34)29-16(2)28-21)19-8-6-18(7-9-19)24(33)30-22(26(35)36)11-12-23(32)27-3/h1,5-10,14,22H,11-13,15H2,2-3H3,(H,27,32)(H,30,33)(H,35,36)(H,28,29,34)/t22-/m1/s1
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MMDB

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n/an/a 64n/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