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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3' and Ligand = 'BDBM50027656'   
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
Bifunctional purine biosynthesis protein ATIC/Thymidylate synthase/Trifunctional purine biosynthetic protein adenosine-3


(Homo sapiens (Human))		BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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Hebei Medical University

Curated by ChEMBL


Assay Description
Inhibition of TS/AICARFTase/GARFTase in human KB cells assessed as reduction in cell proliferation in folate free medium after 72 hrs in presence of ...

Eur J Med Chem 139: 531-541 (2017)


Article DOI: 10.1016/j.ejmech.2017.08.032
BindingDB Entry DOI: 10.7270/Q2WW7M6F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)