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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50037321'   
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)		BDBM50037321
PNG
((R)-4-((R)-1-Carboxy-2-phenyl-ethylcarbamoyl)-2-{4...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](Cc3ccccc3)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H33N5O7/c1-3-17-39(20-23-9-14-27-26(18-23)32(42)36-21(2)35-27)25-12-10-24(11-13-25)31(41)38-28(33(43)44)15-16-30(40)37-29(34(45)46)19-22-7-5-4-6-8-22/h1,4-14,18,28-29H,15-17,19-20H2,2H3,(H,37,40)(H,38,41)(H,43,44)(H,45,46)(H,35,36,42)/t28-,29-/m1/s1
PDB
MMDB

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PubMed
n/an/a 18n/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