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BDBM50118624 (R)-1-((R)-3-Amino-4-hydroxy-5-methylphosphate-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione::Phosphoric acid mono-[4-amino-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl] ester

SMILES: Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O

InChI Key: InChIKey=KXDMCBPRFZBEMV-JXOAFFINSA-L

Data: 2 KI

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 2 hits for monomerid = 50118624   
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 kinase


(Mycobacterium tuberculosis)
BDBM50118624
PNG
((R)-1-((R)-3-Amino-4-hydroxy-5-methylphosphate-tet...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
5.50E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Compound was tested for binding affinity against Mycobacterium tuberculosis thymidine monophosphate kinase


Bioorg Med Chem Lett 12: 2695-8 (2002)


BindingDB Entry DOI: 10.7270/Q24J0FN8
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118624
PNG
((R)-1-((R)-3-Amino-4-hydroxy-5-methylphosphate-tet...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)15)9-6(11)7(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14H,3,11H2,1H3,(H,12,15,16)(H2,17,18,19)/p-2/t5-,6-,7-,9-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
1.20E+5n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosis


Bioorg Med Chem Lett 13: 3045-8 (2003)


BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)