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BDBM21340 6-aza-UMP::C6-Uridine Derivative, 18::{[(2R,3S,4R,5R)-5-(3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O

InChI Key: InChIKey=LRVZOSYMNMNQFR-VVXDDPDLNA-N

Data: 5 KI

PDB links: 23 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 21340   
Target
(Institution)
LigandTarget
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
Orotidine phosphate decarboxylase


(Saccharomyces cerevisiae)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/s2
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PubMed
64n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Saccharomyces cerevisiae ODCase at 25 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/s2
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PubMed
1.00E+3n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum ODCase at 25 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Plasmodium falciparum (malaria parasite P. falcipa...)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/s2
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PubMed
1.10E+3 -8.45n/an/an/an/an/a7.537



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/s2
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PubMed
1.24E+4 -7.36n/an/an/an/an/a7.555



Toronto General Research Institute



Assay Description
An enzyme assay method using isothermal titration calorimetry (ITC) was developed to investigate the inhibition kinetics of ODCase. Titrations were p...


J Med Chem 51: 439-48 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Orotidine Monophosphate Decarboxylase (ODCase)


(Methanobacterium thermoautotrophicum)
BDBM21340
PNG
(6-aza-UMP | C6-Uridine Derivative, 18 | {[(2R,3S,4...)
Show SMILES O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1ncc(=O)[nH]c1=O |r|
Show InChI InChI=1/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5-,6-,7-/s2
PDB
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SMPDB pathway
KEGG

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PC cid
PC sid
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UniChem

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PDB
Article
PubMed
1.24E+4n/an/an/an/an/an/an/an/a



University of Toronto

Curated by ChEMBL


Assay Description
Inhibition of Methanobacterium thermoautotrophicum ODCase at 55 degreeC by competitive binding assay


J Med Chem 49: 4937-45 (2006)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)