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PDB code 1GTV

Compile Data Set for Download or QSAR

Similar Ligands in BindingDB*

Found 6 hits Enzyme Inhibition Constant Data.   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate kinase

  (214/214 = 100%)
(Mycobacterium tuberculosis)
BDBM1
PNG
(thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/s2
PDB
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2.70E+4n/an/an/an/an/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinase


J Med Chem 48: 2457-68 (2005)

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

  (214/214 = 100%)
(Mycobacterium tuberculosis)
BDBM1
PNG
(thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

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2.70E+4n/an/an/an/an/an/an/an/a



CNRS

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant TMPK


Bioorg Med Chem 16: 6075-85 (2008)

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

  (214/214 = 100%)
(Mycobacterium tuberculosis)
BDBM1
PNG
(thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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MMDB
PC cid
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PDB
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PubMed
2.70E+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)


J Med Chem 46: 3811-21 (2003)

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

  (214/214 = 100%)
(Mycobacterium tuberculosis)
BDBM1
PNG
(thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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2.70E+4n/an/an/an/an/an/an/an/a



Ghent University

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assay


J Med Chem 47: 6187-94 (2004)

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

  (214/214 = 100%)
(Mycobacterium tuberculosis)
BDBM1
PNG
(thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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MMDB
PC cid
PC sid
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PDB
Article
PubMed
7.15E+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)

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

  (214/214 = 100%)
(Mycobacterium tuberculosis)
BDBM1
PNG
(thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/s2
PDB
MMDB

SMPDB pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents

AffyNet 
PDB
Article
PubMed
7.15E+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)

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

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output