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9 similar compounds to monomer 50132287

Compile data set for download or QSAR
Wt: 262.2
BDBM50004773
Wt: 226.2
BDBM50018445
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Wt: 270.2
BDBM50131917
Wt: 260.2
BDBM50132306
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Wt: 260.2
BDBM50367487
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Wt: 248.1
BDBM50409712
Wt: 262.2
BDBM50409714
Wt: 248.1
BDBM50409716
Wt: 262.2
BDBM50409717

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50004773,50018445,50131917,50132306,50367487,50409712,50409714,50409716,50409717   
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, cytosolic


(Homo sapiens (Human))
BDBM50367487
PNG
(CHEMBL475717)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1
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180n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1


J Med Chem 30: 867-71 (1987)


Article DOI: 10.1021/jm00388a021
BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))
BDBM50367487
PNG
(CHEMBL475717)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6+,7-,9-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1


J Med Chem 30: 867-71 (1987)


Article DOI: 10.1021/jm00388a021
BindingDB Entry DOI: 10.7270/Q2Z32077
More data for this
Ligand-Target Pair
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50132306
PNG
(1-((2R,5R)-3-Fluoro-4-hydroxy-5-hydroxymethyl-tetr...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H13FN2O5/c1-4-2-13(10(17)12-8(4)16)9-6(11)7(15)5(3-14)18-9/h2,5-7,9,14-15H,3H2,1H3,(H,12,16,17)/t5-,6-,7-,9-/m1/s1
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1.22E+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)


Article DOI: 10.1016/s0960-894x(03)00643-7
BindingDB Entry DOI: 10.7270/Q237798X
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate kinase


(Mycobacterium tuberculosis)
BDBM50131917
PNG
(1-[4-(2-Hydroxy-ethyl)-5-hydroxymethyl-tetrahydro-...)
Show SMILES Cc1cn([C@H]2C[C@H](CCO)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H18N2O5/c1-7-5-14(12(18)13-11(7)17)10-4-8(2-3-15)9(6-16)19-10/h5,8-10,15-16H,2-4,6H2,1H3,(H,13,17,18)/t8-,9+,10+/m0/s1
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1.56E+5n/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)


Article DOI: 10.1021/jm021108n
BindingDB Entry DOI: 10.7270/Q2MS3TGG
More data for this
Ligand-Target Pair
Thymidine kinase


(Rattus norvegicus)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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4.00E+5n/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
Thymidine kinase 2


(Rattus norvegicus)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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8.80E+5n/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
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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n/an/a<50n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of Shh signaling in mouse Shh-light2 cells by Gli-dependent firefly luciferase reporter gene assay


J Med Chem 35: 3369-72 (1992)


Article DOI: 10.1021/jm00096a011
BindingDB Entry DOI: 10.7270/Q2N58N04
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409712
PNG
(CHEMBL473692)
Show SMILES OC[C@@H]1O[C@@H](CC1(F)F)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H10F2N2O4/c10-9(11)3-7(17-5(9)4-14)13-2-1-6(15)12-8(13)16/h1-2,5,7,14H,3-4H2,(H,12,15,16)/t5-,7-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50


J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409714
PNG
(CHEMBL473691)
Show SMILES Cc1cn([C@@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7-/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50


J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409716
PNG
(CHEMBL525052)
Show SMILES OC[C@@H]1O[C@H](CC1(F)F)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C9H10F2N2O4/c10-9(11)3-7(17-5(9)4-14)13-2-1-6(15)12-8(13)16/h1-2,5,7,14H,3-4H2,(H,12,15,16)/t5-,7+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50


J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50409717
PNG
(CHEMBL2112120)
Show SMILES Cc1cn([C@H]2CC(F)(F)[C@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7+/m0/s1
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n/an/an/an/a>1.00E+5n/an/an/an/a



The University of Georgia

Curated by ChEMBL


Assay Description
Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50


J Med Chem 46: 3245-56 (2003)


Article DOI: 10.1021/jm0300274
BindingDB Entry DOI: 10.7270/Q20V8C6H
More data for this
Ligand-Target Pair
exonuclease V (RecBCD complex), alpha chain


(Escherichia coli str. K-12 substr. MG1655)
BDBM50018445
PNG
(1-((2R,5S)-5-(hydroxymethyl)-tetrahydrofuran-2-yl)...)
Show SMILES Cc1cn([C@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h4,7-8,13H,2-3,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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n/an/a 6.05E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay




PubChem Bioassay (2013)


BindingDB Entry DOI: 10.7270/Q21G0JXG
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM50004773
PNG
(1-(4,4-Difluoro-5-hydroxymethyl-tetrahydro-furan-2...)
Show SMILES Cc1cn([C@H]2CC(F)(F)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12F2N2O4/c1-5-3-14(9(17)13-8(5)16)7-2-10(11,12)6(4-15)18-7/h3,6-7,15H,2,4H2,1H3,(H,13,16,17)/t6-,7-/m1/s1
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n/an/a 8.80E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Concentration required to inhibit HIV reverse transcriptase


J Med Chem 35: 3369-72 (1992)


Article DOI: 10.1021/jm00096a011
BindingDB Entry DOI: 10.7270/Q2N58N04
More data for this
Ligand-Target Pair