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BDBM50021752 CHEMBL134170::CHEMBL3143105::Phosphoric acid mono-{5-[5-(2,5-dimethoxy-3,4-dimethyl-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethyl} ester

SMILES: COc1cc(c(OC)c(C)c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O

InChI Key: InChIKey=SWUOTQQSLTVPET-UHFFFAOYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50021752   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Thymidylate Synthase (TS)


(Lactobacillus casei)		BDBM50021752
PNG
(CHEMBL3143105 | Phosphoric acid mono-{5-[5-(2,5-di...)
Show SMILES COc1cc(c(OC)c(C)c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H25N2O10P/c1-9-10(2)17(29-4)11(5-14(9)28-3)12-7-21(19(24)20-18(12)23)16-6-13(22)15(31-16)8-30-32(25,26)27/h5,7,13,15-16,22H,6,8H2,1-4H3,(H,20,23,24)(H2,25,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

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DrugBank
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 3.60E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from L. casei was determined and expressed as inhibition constant (Ki)

J Med Chem 30: 409-19 (1987)


BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair