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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50037306'   
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)		BDBM50037306
PNG
((R)-4-[((R)-Carboxy-phenyl-methyl)-carbamoyl]-2-{4...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](C(O)=O)c3ccccc3)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H31N5O7/c1-3-17-38(19-21-9-14-26-25(18-21)31(41)35-20(2)34-26)24-12-10-23(11-13-24)30(40)36-27(32(42)43)15-16-28(39)37-29(33(44)45)22-7-5-4-6-8-22/h1,4-14,18,27,29H,15-17,19H2,2H3,(H,36,40)(H,37,39)(H,42,43)(H,44,45)(H,34,35,41)/t27-,29-/m1/s1
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MMDB

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n/an/a 14n/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