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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' and Ligand = 'BDBM50037310'   
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)		BDBM50037310
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES CC(C)[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H33N5O7/c1-5-14-35(16-19-6-11-23-22(15-19)28(38)32-18(4)31-23)21-9-7-20(8-10-21)27(37)33-24(29(39)40)12-13-25(36)34-26(17(2)3)30(41)42/h1,6-11,15,17,24,26H,12-14,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,41,42)(H,31,32,38)/t24-,26-/m1/s1
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MMDB

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Similars
PubMed
n/an/a 20n/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