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PubMed code 14584954

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50370388
PNG
(5IUDR | Allergan 211 | Allergan-211 | Dendrid | He...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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 90n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50366681
PNG
(BRIVUDINE | BVDU | Bridic | Brivox | Brivudin | Br...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:12.13|
Show InChI InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/t7-,8+,9+/m0/s1
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 100n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM1
PNG
(dT | thymidine)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C6H10N6O/c1-12(2)11-10-6-4(5(7)13)8-3-9-6/h3,11H,1-2H3,(H2,7,13)/b10-6+
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 200n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50422566
PNG
(CHEMBL2311131)
Show SMILES OC[C@H]1C[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H13IN2O4/c11-7-3-13(10(17)12-9(7)16)6-1-5(4-14)8(15)2-6/h3,5-6,8,14-15H,1-2,4H2,(H,12,16,17)/t5-,6-,8+/m1/s1
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 210n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50135089
PNG
(C-BVdU | CHEMBL341644)
Show SMILES OC[C@@H]1C[C@@H](C[C@H]1O)n1cc(C=CBr)c(=O)[nH]c1=O |w:12.13|
Show InChI InChI=1S/C12H15BrN2O4/c13-2-1-7-5-15(12(19)14-11(7)18)9-3-8(6-16)10(17)4-9/h1-2,5,8-10,16-17H,3-4,6H2,(H,14,18,19)/t8-,9-,10+/m0/s1
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 220n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50135091
PNG
(1-((1R,3S,4S,6S)-4-Hydroxy-5-hydroxymethyl-bicyclo...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@]3(CO)C[C@H]23)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1
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 1.61E+4n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50135086
PNG
((1S,2S,4S,5R)-5-((1E)-2-Bromovinyl)-1-[4-hydroxy-5...)
Show SMILES OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n1cc(C=CBr)c(=O)[nH]c1=O |r,w:13.15|
Show InChI InChI=1S/C13H15BrN2O4/c14-2-1-7-5-16(12(20)15-11(7)19)9-3-10(18)13(6-17)4-8(9)13/h1-2,5,8-10,17-18H,3-4,6H2,(H,15,19,20)/t8-,9+,10+,13+/m1/s1
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 6.29E+4n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50135087
PNG
((1S,2S,4S,5R)-5-Bromo-1-[4-hydroxy-5-(hydroxymethy...)
Show SMILES OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n1cc(Br)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H13BrN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5-,7+,8+,11+/m1/s1
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 6.98E+4n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Homo sapiens (Human))		BDBM50135088
PNG
((1S,2S,4S,5R)-1-[4-Hydroxy-5-(hydroxymethyl)bicycl...)
Show SMILES OC[C@@]12C[C@@H]1[C@H](C[C@@H]2O)n1cc(I)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C11H13IN2O4/c12-6-3-14(10(18)13-9(6)17)7-1-8(16)11(4-15)2-5(7)11/h3,5,7-8,15-16H,1-2,4H2,(H,13,17,18)/t5-,7+,8+,11+/m1/s1
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 8.58E+4n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Binding affinity constant against HSV-1 thymidine kinase

J Med Chem 46: 5045-54 (2003)


Article DOI: 10.1021/jm030241s
BindingDB Entry DOI: 10.7270/Q2BR8SXZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%