BDBM1 dT::thymidine

SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O

InChI Key InChIKey=IQFYYKKMVGJFEH-XLPZGREQSA-N

Data  15 KI  7 IC50  4 ITC

PDB links: 56 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 7 hits for monomerid = 1   

TargetGlucose-6-phosphate 1-dehydrogenase(Human)
Ataturk University

LigandPNGBDBM1(dT | thymidine)
Affinity DataKi:  1.54E+4nM IC50:  2.10E+4nMAssay Description:Ketotifen, dacarbazine, thiocolchicoside, meloxicam, methotrexate, furosemide, olanzapine, methylprednizolone acetate, paricalcitol, ritodrine hydroc...More data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidine kinase(CeHV-1)
Glsynthesis

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Affinity DataIC50:  4.10E+3nMAssay Description:Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylationMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidine kinase(HHV-1)
Katholieke Universiteit Leuven

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Affinity DataIC50:  1.00E+3nMAssay Description:Binding affinity towards HSV-1 thymidine kinaseMore data for this Ligand-Target Pair
TargetThymidine kinase, cytosolic(Human)
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Affinity DataIC50:  1.80E+3nMAssay Description:Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylationMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidine kinase, cytosolic(Human)
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Affinity DataIC50:  16nMAssay Description:Inhibitory activity (50 uM) against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with BVAraUMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidine kinase, cytosolic(Human)
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Affinity DataIC50: >5.00E+5nMAssay Description:Inhibitory concentration against HSV-1 TK (A167Y) catalyzed [3H]-GCV phosphorylationMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed
TargetThymidine kinase, cytosolic(Human)
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Affinity DataIC50:  26nMAssay Description:Inhibitory activity (50 uM) against HSV-1 Thymidine kinase in OST-TK-/HSV-1 TK+ cell line in combination with gancicclovirMore data for this Ligand-Target Pair
In DepthDetails ArticlePubMed

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 1   

CellThymidine Kinase(HHV-1)
Swiss Federal Institute of Technology

SyringePNGBDBM1(dT | thymidine)
ITC DataΔG°: -7.22kcal/mole −TΔS°: 12.0kcal/mole ΔH°: -19.1kcal/mole logk: 1.90E+5
pH: 7.5 T: 25.00°C 
CellThymidine Kinase(HHV-1)
Swiss Federal Institute of Technology

SyringePNGBDBM1(dT | thymidine)
ITC DataΔG°: -7.12kcal/mole −TΔS°: 10.2kcal/mole ΔH°: -17.5kcal/mole
pH: 7.5 T: 20.00°C 
CellThymidine Kinase(HHV-1)
Swiss Federal Institute of Technology

SyringePNGBDBM1(dT | thymidine)
ITC DataΔG°: -7.02kcal/mole −TΔS°: 8.81kcal/mole ΔH°: -15.8kcal/mole
pH: 7.5 T: 15.00°C 
CellThymidine Kinase(HHV-1)
Swiss Federal Institute of Technology

SyringePNGBDBM1(dT | thymidine)
ITC DataΔG°: -7.12kcal/mole −TΔS°: 6.49kcal/mole ΔH°: -13.6kcal/mole
pH: 7.5 T: 10.00°C