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6 similar compounds to monomer 50013114

Compile data set for download or QSAR
Wt: 362.3
BDBM68458
Purchase
Wt: 316.3
BDBM50013116
Wt: 484.5
BDBM50118489
Wt: 332.3
BDBM50173556
Wt: 346.3
BDBM50375419
Purchase
Wt: 332.3
BDBM50028586

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 12 hits for monomerid = 68458,50013116,50118489,50173556,50375419,50028586   
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 2


(Rattus norvegicus)
BDBM50028586
PNG
(1-(4-Benzyloxy-5-hydroxymethyl-tetrahydro-furan-2-...)
Show SMILES Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C17H20N2O5/c1-11-8-19(17(22)18-16(11)21)15-7-13(14(9-20)24-15)23-10-12-5-3-2-4-6-12/h2-6,8,13-15,20H,7,9-10H2,1H3,(H,18,21,22)/t13-,14+,15+/s2
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8.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat mitochondrial thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
Thymidine kinase


(Rattus norvegicus)
BDBM50028586
PNG
(1-(4-Benzyloxy-5-hydroxymethyl-tetrahydro-furan-2-...)
Show SMILES Cc1cn([C@H]2C[C@H](OCc3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C17H20N2O5/c1-11-8-19(17(22)18-16(11)21)15-7-13(14(9-20)24-15)23-10-12-5-3-2-4-6-12/h2-6,8,13-15,20H,7,9-10H2,1H3,(H,18,21,22)/t13-,14+,15+/s2
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1.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competitive inhibition against rat cytoplasmic thymidine kinase


J Med Chem 25: 644-9 (1982)


Article DOI: 10.1021/jm00348a007
BindingDB Entry DOI: 10.7270/Q2GQ6ZBJ
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375419
PNG
(CHEMBL259808)
Show SMILES Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,13+,14+/m0/s1
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9.50E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Activity at RNase A


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Plasmodium falciparum)
BDBM50173556
PNG
(Benzoic acid 5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)/t11-,12+,14+/s2
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2.68E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory constant against Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells


J Med Chem 48: 5942-54 (2005)


Article DOI: 10.1021/jm050111e
BindingDB Entry DOI: 10.7270/Q2Z320DG
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50013116
PNG
(Benzoic acid 5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin...)
Show SMILES O=C(OC[C@@H]1CC[C@@H](O1)n1ccc(=O)[nH]c1=O)c1ccccc1
Show InChI InChI=1S/C16H16N2O5/c19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11/h1-5,8-9,12,14H,6-7,10H2,(H,17,19,21)/t12-,14+/m0/s1
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9.75E+5n/an/an/an/an/an/an/an/a



Michigan Cancer Foundation

Curated by ChEMBL


Assay Description
Inhibitory affect against rabbit deoxycytidine kinase


J Med Chem 33: 258-63 (1990)


Article DOI: 10.1021/jm00163a043
BindingDB Entry DOI: 10.7270/Q2P26ZQS
More data for this
Ligand-Target Pair
Deoxyuridine 5'-triphosphate nucleotidohydrolase (dUTPase)


(Homo sapiens (Human))
BDBM50173556
PNG
(Benzoic acid 5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)/t11-,12+,14+/s2
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>1.00E+6n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory constant against human deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells


J Med Chem 48: 5942-54 (2005)


Article DOI: 10.1021/jm050111e
BindingDB Entry DOI: 10.7270/Q2Z320DG
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50013116
PNG
(Benzoic acid 5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin...)
Show SMILES O=C(OC[C@@H]1CC[C@@H](O1)n1ccc(=O)[nH]c1=O)c1ccccc1
Show InChI InChI=1S/C16H16N2O5/c19-13-8-9-18(16(21)17-13)14-7-6-12(23-14)10-22-15(20)11-4-2-1-3-5-11/h1-5,8-9,12,14H,6-7,10H2,(H,17,19,21)/t12-,14+/m0/s1
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>1.00E+6n/an/an/an/an/an/an/an/a



Michigan Cancer Foundation

Curated by ChEMBL


Assay Description
Inhibitory affect against rabbit thymus thymidine kinase and represented as molt/4F kinase.


J Med Chem 33: 258-63 (1990)


Article DOI: 10.1021/jm00163a043
BindingDB Entry DOI: 10.7270/Q2P26ZQS
More data for this
Ligand-Target Pair
dUTP pyrophosphatase


(Leishmania major)
BDBM50173556
PNG
(Benzoic acid 5-(2,4-dioxo-3,4-dihydro-2H-pyrimidin...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COC(=O)c1ccccc1)n1ccc(=O)[nH]c1=O
Show InChI InChI=1/C16H16N2O6/c19-11-8-14(18-7-6-13(20)17-16(18)22)24-12(11)9-23-15(21)10-4-2-1-3-5-10/h1-7,11-12,14,19H,8-9H2,(H,17,20,22)/t11-,12+,14+/s2
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>1.00E+6n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibitory constant against Leishmania major deoxyuridine 5'-triphosphate nucleotidohydrolase


J Med Chem 48: 5942-54 (2005)


Article DOI: 10.1021/jm050111e
BindingDB Entry DOI: 10.7270/Q2Z320DG
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM68458
PNG
(MLS000054999 | SMR000065806 | [3,4-dihydroxy-5-(5-...)
Show SMILES Cc1cn(C2OC(COC(=O)c3ccccc3)C(O)C2O)c(=O)[nH]c1=O
Show InChI InChI=1/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)
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n/an/an/an/a 1.92E+4n/an/an/an/a



Broad Institute

Curated by PubChem BioAssay


Assay Description
Keywords: GSK3beta, dose response, kinase, inhibition, HTS Assay Overview: The glycogen synthase kinase-3 beta (GSK-3b) is a known master regulator f...


PubChem Bioassay (2010)


BindingDB Entry DOI: 10.7270/Q2TX3CTT
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375419
PNG
(CHEMBL259808)
Show SMILES Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,13+,14+/m0/s1
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n/an/a 3.41E+5n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A by precipitation assay


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50118489
PNG
(1-(4-Hydroxy-5-trityloxymethyl-tetrahydro-furan-2-...)
Show SMILES Cc1cn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)
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n/an/a 7.80E+3n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Compound was evaluated for inhibitory effect against phosphorylation of [methyl-3H]dThd by HSV-1 Thymidine kinase


J Med Chem 45: 4254-63 (2002)


Article DOI: 10.1021/jm011128+
BindingDB Entry DOI: 10.7270/Q2GQ6ZGB
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50118489
PNG
(1-(4-Hydroxy-5-trityloxymethyl-tetrahydro-furan-2-...)
Show SMILES Cc1cn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)
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n/an/a 3.30E+4n/an/an/an/an/an/a



Instituto de Qu£mica M£dica (CSIC)

Curated by ChEMBL


Assay Description
Inhibitory effect against phosphorylation of [methyl-3H]dThd by Thymidine Kinase 2 (TK-2)


J Med Chem 45: 4254-63 (2002)


Article DOI: 10.1021/jm011128+
BindingDB Entry DOI: 10.7270/Q2GQ6ZGB
More data for this
Ligand-Target Pair