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BDBM50021746 CHEMBL132426::CHEMBL3143107::Phosphoric acid mono-{5-[5-(2,5-dimethoxy-3,4,6-trimethyl-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethyl} ester

SMILES: COc1c(C)c(C)c(OC)c(c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O

InChI Key: InChIKey=HQVJKMWKQJETPL-UHFFFAOYSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50021746   
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)		BDBM50021746
PNG
(CHEMBL3143107 | Phosphoric acid mono-{5-[5-(2,5-di...)
Show SMILES COc1c(C)c(C)c(OC)c(c1C)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O |r,wU:16.16,20.21,wD:18.19,(6.41,-2.05,;4.88,-2.21,;4.25,-3.62,;5.16,-4.87,;6.69,-4.7,;4.53,-6.27,;5.44,-7.52,;3,-6.43,;2.38,-7.84,;3.28,-9.09,;2.1,-5.19,;2.72,-3.78,;1.82,-2.53,;.57,-5.35,;-.34,-4.1,;-1.87,-4.26,;-2.78,-3.02,;-4.32,-3.02,;-4.79,-1.55,;-6.26,-1.08,;-3.55,-.65,;-3.55,.89,;-4.88,1.66,;-4.88,3.2,;-6.42,3.2,;-3.34,3.2,;-4.88,4.74,;-2.3,-1.55,;-2.5,-5.67,;-4.03,-5.83,;-1.59,-6.92,;-.06,-6.75,;.84,-8,)|
Show InChI InChI=1S/C20H27N2O10P/c1-9-10(2)18(30-5)16(11(3)17(9)29-4)12-7-22(20(25)21-19(12)24)15-6-13(23)14(32-15)8-31-33(26,27)28/h7,13-15,23H,6,8H2,1-5H3,(H,21,24,25)(H2,26,27,28)
PDB
MMDB

KEGG

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PC cid
PC sid
UniChem

Similars
PubMed
 1.40E+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