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: 52 PDB IDs match this monomer.

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 21 hits for monomerid = 1   

TargetThymidine kinase, cytosolic(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  200nMAssay Description:Binding affinity constant against HSV-1 thymidine kinaseMore data for this Ligand-Target Pair
TargetThymidine kinase, cytosolic(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.00E+3nMAssay Description:Inhibition of HSV-1 thymidine kinaseMore data for this Ligand-Target Pair
TargetAdenosine receptor A2a(Rattus norvegicus (rat))
National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetTransmembrane and immunoglobulin domain-containing 3(RAT)
National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetAdenosine receptor A1(Rattus norvegicus (rat))
National Institute of Diabetes, Digestive and Kidney Diseases

Curated by PDSP Ki Database
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi: >1.00E+4nMMore data for this Ligand-Target Pair
In DepthDetails PubMed
TargetGlucose-6-phosphate 1-dehydrogenase(Homo sapiens (Human))
Ataturk University

LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
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
TargetThymidylate kinase(Mycobacterium tuberculosis)
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.70E+4nMAssay Description:Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosisMore data for this Ligand-Target Pair
TargetThymidylate kinase(Mycobacterium tuberculosis)
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.70E+4nMAssay Description:Inhibition of Mycobacterium tuberculosis recombinant TMPKMore data for this Ligand-Target Pair
TargetThymidylate kinase(Mycobacterium tuberculosis)
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.70E+4nMAssay Description:In Vitro inhibition of Thymidine Monophosphatase Kinase of Mycobacterium tuberculosis (TMPKm)More data for this Ligand-Target Pair
TargetThymidylate kinase(Mycobacterium tuberculosis)
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.70E+4nMAssay Description:Binding affinity towards mycobacterium tuberculosis thymidine monophosphate kinaseMore data for this Ligand-Target Pair
TargetThymidylate kinase(Mycobacterium tuberculosis)
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.70E+4nMAssay Description:Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assayMore data for this Ligand-Target Pair
TargetThymidylate kinase(Homo sapiens (Human))
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  1.80E+5nMAssay Description:Inhibition of human TMPK by coupled spectrophotometric assayMore data for this Ligand-Target Pair
TargetThymidylate kinase(Homo sapiens (Human))
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  1.80E+5nMAssay Description:Inhibition of human TMPKMore data for this Ligand-Target Pair
TargetThymidine kinase(Staphylococcus aureus)
University of Copenhagen

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  2.57E+5nMAssay Description:Inhibition of Staphylococcus aureus CCM 885 recombinant thymidine kinaseMore data for this Ligand-Target Pair
TargetThymidylate kinase(Mycobacterium tuberculosis)
Ghent University

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataKi:  7.15E+5nMAssay Description:Inhibitory activity against thymidine monophosphate kinase (TMPK) in Mycobacterium tuberculosisMore data for this Ligand-Target Pair
TargetThymidine kinase, cytosolic(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
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
TargetThymidine kinase, cytosolic(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataIC50: 1.80E+3nMAssay Description:Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylationMore data for this Ligand-Target Pair
TargetThymidine kinase, cytosolic(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
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
TargetThymidine kinase(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
Katholieke Universiteit Leuven

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataIC50: 1.00E+3nMAssay Description:Binding affinity towards HSV-1 thymidine kinaseMore data for this Ligand-Target Pair
TargetThymidine kinase(Macacine herpesvirus 1)
GLSynthesis Inc.

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataIC50: 4.10E+3nMAssay Description:Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosphorylationMore data for this Ligand-Target Pair
TargetThymidine kinase, cytosolic(Homo sapiens (Human))
National Cancer Institute-Frederick

Curated by ChEMBL
LigandPNGBDBM1(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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+/m0/s1
Affinity DataIC50: 5.00E+5nMAssay Description:Inhibitory concentration against HSV-1 TK (A167Y) catalyzed [3H]-GCV phosphorylationMore data for this Ligand-Target Pair

Activity Spreadsheet -- ITC Data from BindingDB

Found 4 hits for monomerid = 1   

CellThymidine Kinase(Human herpesvirus 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(Human herpesvirus 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(Human herpesvirus 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(Human herpesvirus 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