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BDBM50100409 BDBM50206502::CHEMBL26529::CHEMBL400410::Decanoic acid 4-hydroxy-5-hydroxymethyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester

SMILES: CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O

InChI Key: InChIKey=ZISDJJQLPQLJPO-RDPOXOKHSA-N

Data: 8 IC50

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 8 hits for monomerid = 50100409   
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
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Herpes simplex virus type 1 thymidine kinase(HSV-1 TK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against cytosolic thymidine kinase (TK-1)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Drosophila melanogaster deoxyribonucleoside kinase (Dm-dNK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against mitochondrial thymidine kinase (TK-2)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair
Deoxynucleoside kinase


(Drosophila melanogaster)
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of Drosophila melanogaster dNK assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase, mitochondrial


(Homo sapiens (Human))
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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n/an/a 2.80E+4n/an/an/an/an/an/a



University of Ferrara

Curated by ChEMBL


Assay Description
Inhibition of human TK2 assessed as [methyl-3H]dThd phosphorylation


Bioorg Med Chem 15: 3065-81 (2007)


Article DOI: 10.1016/j.bmc.2007.01.049
BindingDB Entry DOI: 10.7270/Q29C6Z76
More data for this
Ligand-Target Pair
Thymidine kinase


(Varicella-zoster virus (strain Dumas) (HHV-3) (Hum...)
BDBM50100409
PNG
(BDBM50206502 | CHEMBL26529 | CHEMBL400410 | Decano...)
Show SMILES CCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C22H36N2O7/c1-3-4-5-6-7-8-9-10-11-12-17(26)31-19-18(27)16(14-25)30-21(19)24-13-15(2)20(28)23-22(24)29/h13,16,18-19,21,25,27H,3-12,14H2,1-2H3,(H,23,28,29)/t16-,18-,19+,21-/m1/s1
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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



Universit£ di Ferrara

Curated by ChEMBL


Assay Description
Inhibitory concentration against Varicella- zoster virus thymidine kinase(VZV TK)


Bioorg Med Chem Lett 11: 1329-32 (2001)


Article DOI: 10.1016/s0960-894x(01)00207-4
BindingDB Entry DOI: 10.7270/Q27W6CRF
More data for this
Ligand-Target Pair