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PubMed code 7108896

Compile data set for download or QSAR
Found 7 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


(Rattus norvegicus)		BDBM50205415
PNG
(({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
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 3.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the mixed objective Non-competitive inhibition constant Ki against TdR varied rat mitochondrial thymidine kinase

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Rattus norvegicus)		BDBM50367095
PNG
(CHEMBL607917)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)Cc2cn(C3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H28N7O17P3/c21-16-13-17(23-6-22-16)27(7-24-13)19-15(31)14(30)11(42-19)4-40-46(36,37)44-47(38,39)43-45(34,35)5-8-2-26(20(33)25-18(8)32)12-1-9(29)10(3-28)41-12/h2,6-7,9-12,14-15,19,28-31H,1,3-5H2,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,32,33)/t9-,10+,11+,12?,14+,15+,19?/m0/s1
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 5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the competitive inhibition constant Ki against ATP varied rat mitochondrial thymidine kinase

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Rattus norvegicus)		BDBM50205415
PNG
(({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-...)
Show SMILES Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H17N2O15P3/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(25-9)3-24-29(20,21)27-30(22,23)26-28(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t5-,6-,7-,9-/m1/s1
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 6.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Rattus norvegicus)		BDBM50367095
PNG
(CHEMBL607917)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)Cc2cn(C3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H28N7O17P3/c21-16-13-17(23-6-22-16)27(7-24-13)19-15(31)14(30)11(42-19)4-40-46(36,37)44-47(38,39)43-45(34,35)5-8-2-26(20(33)25-18(8)32)12-1-9(29)10(3-28)41-12/h2,6-7,9-12,14-15,19,28-31H,1,3-5H2,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,32,33)/t9-,10+,11+,12?,14+,15+,19?/m0/s1
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 1.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the mixed objective Non-competitive inhibition constant Ki against TdR varied rat mitochondrial thymidine kinase

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Rattus norvegicus)		BDBM50367095
PNG
(CHEMBL607917)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)Cc2cn(C3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H28N7O17P3/c21-16-13-17(23-6-22-16)27(7-24-13)19-15(31)14(30)11(42-19)4-40-46(36,37)44-47(38,39)43-45(34,35)5-8-2-26(20(33)25-18(8)32)12-1-9(29)10(3-28)41-12/h2,6-7,9-12,14-15,19,28-31H,1,3-5H2,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,32,33)/t9-,10+,11+,12?,14+,15+,19?/m0/s1
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 2.60E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the mixed objective Non-competitive inhibition constant Ki against ATP varied cytoplasmic soluble thymidine kinase

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
Thymidine kinase, cytosolic


(Rattus norvegicus)		BDBM50367095
PNG
(CHEMBL607917)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)Cc2cn(C3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C20H28N7O17P3/c21-16-13-17(23-6-22-16)27(7-24-13)19-15(31)14(30)11(42-19)4-40-46(36,37)44-47(38,39)43-45(34,35)5-8-2-26(20(33)25-18(8)32)12-1-9(29)10(3-28)41-12/h2,6-7,9-12,14-15,19,28-31H,1,3-5H2,(H,34,35)(H,36,37)(H,38,39)(H2,21,22,23)(H,25,32,33)/t9-,10+,11+,12?,14+,15+,19?/m0/s1
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 1.50E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the mixed objective Non-competitive inhibition constant Ki against TdR varied rat cytoplasmic soluble thymidine kinase

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
Hexokinase-2


(Rattus norvegicus)		BDBM50367096
PNG
(CHEMBL609929)
Show SMILES Nc1ncnc2n(cnc12)C1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(=O)OC[C@@H]2O[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C16H26N5O18P3/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(25)9(23)5(36-15)1-34-40(28,29)38-42(32,33)39-41(30,31)35-2-6-8(22)10(24)12(26)16(27)37-6/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H,32,33)(H2,17,18,19)/t5-,6+,8+,9-,10-,11-,12+,15?,16-/m1/s1
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 2.20E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition constant Ki against Hexokinase, type II

J Med Chem 25: 801-5 (1982)


BindingDB Entry DOI: 10.7270/Q2BZ66M6
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%