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BDBM50021748 CHEMBL3143138::CHEMBL415447::Phosphoric acid mono-{5-[5-(4,5-dimethyl-3,6-dioxo-cyclohexa-1,4-dienyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethyl} ester

SMILES: CC1=C(C)C(=O)C(=CC1=O)c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O

InChI Key: InChIKey=POWXBBNMDWEACG-UHFFFAOYSA-N

Data: 2 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50021748   
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


(Mus musculus)
BDBM50021748
PNG
(CHEMBL3143138 | CHEMBL415447 | Phosphoric acid mon...)
Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)
PDB
MMDB

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KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
5.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit the thymidylate synthase from murine leukemia L1210 cells was determined and expressed as inhibition constant(Ki)


J Med Chem 30: 409-19 (1987)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50021748
PNG
(CHEMBL3143138 | CHEMBL415447 | Phosphoric acid mon...)
Show SMILES CC1=C(C)C(=O)C(=CC1=O)c1cn(C2CC(O)C(COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H19N2O10P/c1-7-8(2)15(22)9(3-11(7)20)10-5-19(17(24)18-16(10)23)14-4-12(21)13(29-14)6-28-30(25,26)27/h3,5,12-14,21H,4,6H2,1-2H3,(H,18,23,24)(H2,25,26,27)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30E+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)


Article DOI: 10.1021/jm00385a026
BindingDB Entry DOI: 10.7270/Q2NP23DS
More data for this
Ligand-Target Pair