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Compile Data Set for Download or QSAR

Found 91 hits of ic50 for UniProtKB: P06479   
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...)
BDBM50101069
PNG
(10,10-Bis-trifluoromethyl-9,10-dihydro-anthracene-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(c4ccccc34)(C(F)(F)F)C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H24F7N3O5/c1-2-13-12-38(25(42)37-22(13)40)24-20(29)21(39)18(43-24)11-36-23(41)19-14-7-3-5-9-16(14)26(27(30,31)32,28(33,34)35)17-10-6-4-8-15(17)19/h3-10,12,18-21,24,39H,2,11H2,1H3,(H,36,41)(H,37,40,42)/t18-,20+,21-,24-/m1/s1
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n/an/a 0.190n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101068
PNG
(4-Chloro-10,10-dioxo-9,10-dihydro-10lambda*6*-thio...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O7S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(37-24)10-28-23(33)18-13-6-3-4-9-17(13)38(35,36)21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101051
PNG
(4,5-Dichloro-9H-xanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(Cl)c4Oc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H22Cl2FN3O6/c1-2-11-10-31(25(35)30-22(11)33)24-18(28)19(32)16(36-24)9-29-23(34)17-12-5-3-7-14(26)20(12)37-21-13(17)6-4-8-15(21)27/h3-8,10,16-19,24,32H,2,9H2,1H3,(H,29,34)(H,30,33,35)/t16-,18+,19-,24-/m1/s1
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n/an/a 0.300n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101058
PNG
(4-Phenyl-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4-c3ccccc3)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C31H28FN3O6/c1-2-17-16-35(31(39)34-28(17)37)30-25(32)26(36)23(41-30)15-33-29(38)24-20-11-6-7-14-22(20)40-27-19(12-8-13-21(24)27)18-9-4-3-5-10-18/h3-14,16,23-26,30,36H,2,15H2,1H3,(H,33,38)(H,34,37,39)/t23-,24?,25+,26-,30-/m1/s1
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n/an/a 0.660n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101048
PNG
(4-Chloro-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O6/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)17(36-24)10-28-23(33)18-13-6-3-4-9-16(13)35-21-14(18)7-5-8-15(21)26/h3-9,11,17-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t17-,18?,19+,20-,24-/m1/s1
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n/an/a 0.850n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101050
PNG
(10,10-Dioxo-9,10-dihydro-10lambda*6*-thioxanthene-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O7S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(36-24)11-27-23(32)19-14-7-3-5-9-17(14)37(34,35)18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
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n/an/a 0.930n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101071
PNG
(10,10-Dioxo-9,10-dihydro-10lambda*6*-thioxanthene-...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4S(=O)(=O)c4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O7S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(35-21)12-26-24(31)22-15-7-3-5-9-19(15)36(33,34)20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1
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n/an/a 0.950n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101060
PNG
(4-Trifluoromethyl-9H-xanthene-9-carboxylic acid [(...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c3cccc4C(F)(F)F)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H23F4N3O6/c1-2-12-11-33(25(37)32-22(12)35)24-19(27)20(34)17(39-24)10-31-23(36)18-13-6-3-4-9-16(13)38-21-14(18)7-5-8-15(21)26(28,29)30/h3-9,11,17-20,24,34H,2,10H2,1H3,(H,31,36)(H,32,35,37)/t17-,18?,19+,20-,24-/m1/s1
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n/an/a 1n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101072
PNG
(2-(2,6-Dichloro-phenyl)-N-[(2R,3S,5R)-5-(5-ethyl-2...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(Cl)cccc3Cl)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H21Cl2N3O5/c1-2-10-9-24(19(28)23-18(10)27)17-7-14(25)15(29-17)8-22-16(26)6-11-12(20)4-3-5-13(11)21/h3-5,9,14-15,17,25H,2,6-8H2,1H3,(H,22,26)(H,23,27,28)/t14-,15+,17+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101049
PNG
(10,10-Dimethyl-9,10-dihydro-anthracene-9-carboxyli...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4C(C)(C)c4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C28H30FN3O5/c1-4-15-14-32(27(36)31-24(15)34)26-22(29)23(33)20(37-26)13-30-25(35)21-16-9-5-7-11-18(16)28(2,3)19-12-8-6-10-17(19)21/h5-12,14,20-23,26,33H,4,13H2,1-3H3,(H,30,35)(H,31,34,36)/t20-,22+,23-,26-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101062
PNG
(4-Chloro-9H-thioxanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4c(Cl)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H23ClFN3O5S/c1-2-12-11-30(25(34)29-22(12)32)24-19(27)20(31)16(35-24)10-28-23(33)18-13-6-3-4-9-17(13)36-21-14(18)7-5-8-15(21)26/h3-9,11,16,18-20,24,31H,2,10H2,1H3,(H,28,33)(H,29,32,34)/t16-,18?,19+,20-,24-/m1/s1
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n/an/a 1.5n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101047
PNG
(4-Methyl-9H-xanthene-9-carboxylic acid [(2R,3R,4S,...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(C)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H26FN3O6/c1-3-14-12-30(26(34)29-23(14)32)25-20(27)21(31)18(36-25)11-28-24(33)19-15-8-4-5-10-17(15)35-22-13(2)7-6-9-16(19)22/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101074
PNG
(4-Methoxy-9H-xanthene-9-carboxylic acid [(2R,3R,4S...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4c(OC)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H26FN3O7/c1-3-13-12-30(26(34)29-23(13)32)25-20(27)21(31)18(37-25)11-28-24(33)19-14-7-4-5-9-16(14)36-22-15(19)8-6-10-17(22)35-2/h4-10,12,18-21,25,31H,3,11H2,1-2H3,(H,28,33)(H,29,32,34)/t18-,19?,20+,21-,25-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101067
PNG
((S)-2-(2,4-Dichloro-5-methoxy-phenoxy)-N-[(2R,3R,4...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)[C@H](C)Oc3cc(OC)c(Cl)cc3Cl)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H24Cl2FN3O7/c1-4-10-8-27(21(31)26-19(10)30)20-16(24)17(28)15(34-20)7-25-18(29)9(2)33-14-6-13(32-3)11(22)5-12(14)23/h5-6,8-9,15-17,20,28H,4,7H2,1-3H3,(H,25,29)(H,26,30,31)/t9-,15+,16-,17+,20+/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101045
PNG
(9H-Xanthene-9-carboxylic acid [(2R,3R,4S,5R)-5-(5-...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Oc4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O6/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)18(35-24)11-27-23(32)19-14-7-3-5-9-16(14)34-17-10-6-4-8-15(17)19/h3-10,12,18-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t18-,20+,21-,24-/m1/s1
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n/an/a 2.10n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101073
PNG
(4,5-Dimethyl-9H-xanthene-9-carboxylic acid [(2R,3R...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4cccc(C)c4Oc4c(C)cccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C27H28FN3O6/c1-4-15-12-31(27(35)30-24(15)33)26-20(28)21(32)18(36-26)11-29-25(34)19-16-9-5-7-13(2)22(16)37-23-14(3)8-6-10-17(19)23/h5-10,12,18-21,26,32H,4,11H2,1-3H3,(H,29,34)(H,30,33,35)/t18-,20+,21-,26-/m1/s1
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n/an/a 2.20n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101053
PNG
(9H-Xanthene-9-carboxylic acid [(2R,3S,5R)-5-(5-eth...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Oc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O6/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)20(34-21)12-26-24(31)22-15-7-3-5-9-18(15)33-19-10-6-4-8-16(19)22/h3-10,13,17,20-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,20+,21+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101044
PNG
(9,10-Dihydro-anthracene-9-carboxylic acid [(2R,3S,...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Cc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H27N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-10,14,20-23,30H,2,11-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101043
PNG
(9H-Thioxanthene-9-carboxylic acid [(2R,3R,4S,5R)-5...)
Show SMILES CCc1cn([C@@H]2O[C@H](CNC(=O)C3c4ccccc4Sc4ccccc34)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H24FN3O5S/c1-2-13-12-29(25(33)28-22(13)31)24-20(26)21(30)16(34-24)11-27-23(32)19-14-7-3-5-9-17(14)35-18-10-6-4-8-15(18)19/h3-10,12,16,19-21,24,30H,2,11H2,1H3,(H,27,32)(H,28,31,33)/t16-,20+,21-,24-/m1/s1
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n/an/a 8.5n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101064
PNG
(9H-Thioxanthene-9-carboxylic acid [(2R,3S,5R)-5-(5...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4Sc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O5S/c1-2-14-13-28(25(32)27-23(14)30)21-11-17(29)18(33-21)12-26-24(31)22-15-7-3-5-9-19(15)34-20-10-6-4-8-16(20)22/h3-10,13,17-18,21-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t17-,18+,21+/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101046
PNG
(10-Methyl-9,10-dihydro-acridine-9-carboxylic acid ...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4N(C)c4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H28N4O5/c1-3-15-14-30(26(34)28-24(15)32)22-12-20(31)21(35-22)13-27-25(33)23-16-8-4-6-10-18(16)29(2)19-11-7-5-9-17(19)23/h4-11,14,20-23,31H,3,12-13H2,1-2H3,(H,27,33)(H,28,32,34)/t20-,21+,22+/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101059
PNG
(9H-Fluorene-9-carboxylic acid [(2R,3S,5R)-5-(5-eth...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4-c4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H25N3O5/c1-2-14-13-28(25(32)27-23(14)30)21-11-19(29)20(33-21)12-26-24(31)22-17-9-5-3-7-15(17)16-8-4-6-10-18(16)22/h3-10,13,19-22,29H,2,11-12H2,1H3,(H,26,31)(H,27,30,32)/t19-,20+,21+/m0/s1
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n/an/a 28n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101065
PNG
(2-(2,6-Dimethyl-phenyl)-N-[(2R,3S,5R)-5-(5-ethyl-2...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3c(C)cccc3C)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C21H27N3O5/c1-4-14-11-24(21(28)23-20(14)27)19-9-16(25)17(29-19)10-22-18(26)8-15-12(2)6-5-7-13(15)3/h5-7,11,16-17,19,25H,4,8-10H2,1-3H3,(H,22,26)(H,23,27,28)/t16-,17+,19+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50210810
PNG
(2-(3-Trifluoromethyl-phenylamino)-1,9-dihydro-puri...)
Show SMILES FC(F)(F)c1cccc(Nc2nc3nc[nH]c3c(=O)[nH]2)c1
Show InChI InChI=1S/C12H8F3N5O/c13-12(14,15)6-2-1-3-7(4-6)18-11-19-9-8(10(21)20-11)16-5-17-9/h1-5H,(H3,16,17,18,19,20,21)
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n/an/a 100n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101070
PNG
(2-(2-Chloro-phenyl)-N-[(2R,3S,5R)-5-(5-ethyl-2,4-d...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3Cl)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H22ClN3O5/c1-2-11-10-23(19(27)22-18(11)26)17-8-14(24)15(28-17)9-21-16(25)7-12-5-3-4-6-13(12)20/h3-6,10,14-15,17,24H,2,7-9H2,1H3,(H,21,25)(H,22,26,27)/t14-,15+,17+/m0/s1
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n/an/a 100n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101055
PNG
(CHEMBL44996 | N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C(F)(F)F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H22F3N3O5/c1-2-11-10-26(19(30)25-18(11)29)17-8-14(27)15(31-17)9-24-16(28)7-12-5-3-4-6-13(12)20(21,22)23/h3-6,10,14-15,17,27H,2,7-9H2,1H3,(H,24,28)(H,25,29,30)/t14-,15+,17+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101061
PNG
(CHEMBL297987 | N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3C)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H25N3O5/c1-3-13-11-23(20(27)22-19(13)26)18-9-15(24)16(28-18)10-21-17(25)8-14-7-5-4-6-12(14)2/h4-7,11,15-16,18,24H,3,8-10H2,1-2H3,(H,21,25)(H,22,26,27)/t15-,16+,18+/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101056
PNG
(2-Biphenyl-2-yl-N-[(2R,3S,5R)-5-(5-ethyl-2,4-dioxo...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3-c3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C25H27N3O5/c1-2-16-15-28(25(32)27-24(16)31)23-13-20(29)21(33-23)14-26-22(30)12-18-10-6-7-11-19(18)17-8-4-3-5-9-17/h3-11,15,20-21,23,29H,2,12-14H2,1H3,(H,26,30)(H,27,31,32)/t20-,21+,23+/m0/s1
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n/an/a 240n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101057
PNG
(10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carbox...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)C3c4ccccc4CCc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C27H29N3O5/c1-2-16-15-30(27(34)29-25(16)32)23-13-21(31)22(35-23)14-28-26(33)24-19-9-5-3-7-17(19)11-12-18-8-4-6-10-20(18)24/h3-10,15,21-24,31H,2,11-14H2,1H3,(H,28,33)(H,29,32,34)/t21-,22+,23+/m0/s1
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n/an/a 260n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
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
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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n/an/a 300n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101052
PNG
(CHEMBL44535 | N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3OC)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H25N3O6/c1-3-12-11-23(20(27)22-19(12)26)18-9-14(24)16(29-18)10-21-17(25)8-13-6-4-5-7-15(13)28-2/h4-7,11,14,16,18,24H,3,8-10H2,1-2H3,(H,21,25)(H,22,26,27)/t14-,16+,18+/m0/s1
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n/an/a 300n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013098
PNG
(2-(3-Chloro-phenylamino)-1,9-dihydro-purin-6-one |...)
Show SMILES Clc1cccc(Nc2nc3nc[nH]c3c(=O)[nH]2)c1
Show InChI InChI=1S/C11H8ClN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
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n/an/a 350n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013086
PNG
(2-(4-Bromo-phenylamino)-1,9-dihydro-purin-6-one | ...)
Show SMILES Brc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1
Show InChI InChI=1S/C11H8BrN5O/c12-6-1-3-7(4-2-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
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n/an/a 600n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101054
PNG
(CHEMBL296690 | N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3F)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H22FN3O5/c1-2-11-10-23(19(27)22-18(11)26)17-8-14(24)15(28-17)9-21-16(25)7-12-5-3-4-6-13(12)20/h3-6,10,14-15,17,24H,2,7-9H2,1H3,(H,21,25)(H,22,26,27)/t14-,15+,17+/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM1
PNG
(BDBM233149 | thymidine)
Show SMILES CN(C)N\N=C1\N=CN=C1C(N)=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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n/an/a 1.00E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101066
PNG
(CHEMBL43963 | N-[(2R,3S,5R)-5-(5-Ethyl-2,4-dioxo-3...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)Cc3ccccc3)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C19H23N3O5/c1-2-13-11-22(19(26)21-18(13)25)17-9-14(23)15(27-17)10-20-16(24)8-12-6-4-3-5-7-12/h3-7,11,14-15,17,23H,2,8-10H2,1H3,(H,20,24)(H,21,25,26)/t14-,15+,17+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013088
PNG
(2-(3,4-Dibromo-phenylamino)-1,9-dihydro-purin-6-on...)
Show SMILES Brc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1Br
Show InChI InChI=1S/C11H7Br2N5O/c12-6-2-1-5(3-7(6)13)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50054779
PNG
(5-Furan-3-yl-1-(4-hydroxy-5-hydroxymethyl-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(-c2ccoc2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H14N2O6/c16-5-10-9(17)3-11(21-10)15-4-8(7-1-2-20-6-7)12(18)14-13(15)19/h1-2,4,6,9-11,16-17H,3,5H2,(H,14,18,19)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013094
PNG
(2-Phenylamino-1,9-dihydro-purin-6-one | 2-Phenylam...)
Show SMILES O=c1[nH]c(Nc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C11H9N5O/c17-10-8-9(13-6-12-8)15-11(16-10)14-7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16,17)
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n/an/a 1.60E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50101063
PNG
(Anthracene-9-carboxylic acid [(2R,3S,5R)-5-(5-ethy...)
Show SMILES CCc1cn([C@H]2C[C@H](O)[C@@H](CNC(=O)c3c4ccccc4cc4ccccc34)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C26H25N3O5/c1-2-15-14-29(26(33)28-24(15)31)22-12-20(30)21(34-22)13-27-25(32)23-18-9-5-3-7-16(18)11-17-8-4-6-10-19(17)23/h3-11,14,20-22,30H,2,12-13H2,1H3,(H,27,32)(H,28,31,33)/t20-,21+,22+/m0/s1
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n/an/a 1.65E+3n/an/an/an/an/an/a



Roche Discovery Welwyn

Curated by ChEMBL


Assay Description
Inhibitory activity against HSV-1 Thymidine Kinase (HSV-1 TK)


Bioorg Med Chem Lett 11: 1655-8 (2001)


Article DOI: 10.1016/s0960-894x(01)00256-6
BindingDB Entry DOI: 10.7270/Q2BZ65B6
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013090
PNG
(2-Benzylamino-9H-purin-6-ol | CHEMBL292057)
Show SMILES O=c1[nH]c(NCc2ccccc2)nc2nc[nH]c12
Show InChI InChI=1S/C12H11N5O/c18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17,18)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013096
PNG
(2-(3,4-Difluoro-phenylamino)-1,9-dihydro-purin-6-o...)
Show SMILES Fc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1F
Show InChI InChI=1S/C11H7F2N5O/c12-6-2-1-5(3-7(6)13)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50054766
PNG
(5-(5-Chloro-thiophen-2-yl)-1-(4-hydroxy-5-hydroxym...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(-c2ccc(Cl)s2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H13ClN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50054780
PNG
(1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl...)
Show SMILES Cc1ccc(s1)-c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C14H16N2O5S/c1-7-2-3-11(22-7)8-5-16(14(20)15-13(8)19)12-4-9(18)10(6-17)21-12/h2-3,5,9-10,12,17-18H,4,6H2,1H3,(H,15,19,20)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50407986
PNG
(CHEMBL1791149)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(-c2cccs2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H14N2O5S/c16-6-9-8(17)4-11(20-9)15-5-7(10-2-1-3-21-10)12(18)14-13(15)19/h1-3,5,8-9,11,16-17H,4,6H2,(H,14,18,19)/t8-,9+,11+/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013089
PNG
(2-(3-Chloro-4-methyl-phenylamino)-1,9-dihydro-puri...)
Show SMILES Cc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C12H10ClN5O/c1-6-2-3-7(4-8(6)13)16-12-17-10-9(11(19)18-12)14-5-15-10/h2-5H,1H3,(H3,14,15,16,17,18,19)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 1


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013087
PNG
(2-(3-Chloro-4-fluoro-phenylamino)-1,9-dihydro-puri...)
Show SMILES Fc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1Cl
Show InChI InChI=1S/C11H7ClFN5O/c12-6-3-5(1-2-7(6)13)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simplex virus type 2


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50054772
PNG
(5-Furan-2-yl-1-(4-hydroxy-5-hydroxymethyl-tetrahyd...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(-c2ccco2)c(=O)[nH]c1=O
Show InChI InChI=1S/C13H14N2O6/c16-6-10-8(17)4-11(21-10)15-5-7(9-2-1-3-20-9)12(18)14-13(15)19/h1-3,5,8,10-11,16-17H,4,6H2,(H,14,18,19)
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n/an/a 2.90E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50013085
PNG
(2-(3-Propyl-phenylamino)-1,9-dihydro-purin-6-one |...)
Show SMILES CCCc1cccc(Nc2nc3nc[nH]c3c(=O)[nH]2)c1
Show InChI InChI=1S/C14H15N5O/c1-2-4-9-5-3-6-10(7-9)17-14-18-12-11(13(20)19-14)15-8-16-12/h3,5-8H,2,4H2,1H3,(H3,15,16,17,18,19,20)
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Massachusetts Medical School

Curated by ChEMBL


Assay Description
Inhibition of TdR phosphorylation using thymidine kinase (TK) assay for herpes simplex virus type 2 (HSV-2).


J Med Chem 33: 203-6 (1990)


Article DOI: 10.1021/jm00163a033
BindingDB Entry DOI: 10.7270/Q2B8573M
More data for this
Ligand-Target Pair
Thymidine kinase


(Human herpesvirus 1 (strain SC16) (HHV-1) (Human h...)
BDBM50054778
PNG
(1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(-c2ccns2)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H13N3O5S/c16-5-8-7(17)3-10(20-8)15-4-6(9-1-2-13-21-9)11(18)14-12(15)19/h1-2,4,7-8,10,16-17H,3,5H2,(H,14,18,19)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Katholieke Universiteit Leuven

Curated by ChEMBL


Assay Description
Binding affinity towards HSV-1 thymidine kinase


J Med Chem 39: 4727-37 (1997)


Article DOI: 10.1021/jm960278v
BindingDB Entry DOI: 10.7270/Q2M61KXS
More data for this
Ligand-Target Pair
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