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BDBM50118628 (R)-1-((R)-4-Azido-5-methylphosphate-tetrahydro-furan-2-yl)-5-methyl-1H-pyrimidine-2,4-dione::Phosphoric acid mono-[3-azido-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-2-ylmethyl] ester

SMILES: Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O

InChI Key: InChIKey=OIFWQOKDSPDILA-XLPZGREQSA-L

Data: 4 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 4 hits for monomerid = 50118628   
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
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118628
PNG
((R)-1-((R)-4-Azido-5-methylphosphate-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.00E+4n/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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118628
PNG
((R)-1-((R)-4-Azido-5-methylphosphate-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.00E+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


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118628
PNG
((R)-1-((R)-4-Azido-5-methylphosphate-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Competitive inhibition of Mycobacterium tuberculosis TMPK expressed in Escherichia coli NM554 by coupled spectrophotometric assay


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50118628
PNG
((R)-1-((R)-4-Azido-5-methylphosphate-tetrahydro-fu...)
Show SMILES Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP([O-])([O-])=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/p-2/t6-,7+,8+/m0/s1
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)