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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with Target = 'Thymidine kinase 2' AND taxid = 10116   
Target
(Institution)
LigandTarget
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 2


(Rattus norvegicus)
BDBM50028586
PNG
(1-(4-Benzyloxy-5-hydroxymethyl-tetrahydro-furan-2-...)
Show SMILES Cc1cn(C2CC(OCc3ccccc3)C(CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/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)
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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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50404860
PNG
(CHEMBL2111285)
Show SMILES CCOC1N([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC(=O)C1(C)Br
Show InChI InChI=1S/C12H19BrN2O6/c1-3-20-10-12(2,13)9(18)14-11(19)15(10)8-4-6(17)7(5-16)21-8/h6-8,10,16-17H,3-5H2,1-2H3,(H,14,18,19)/t6-,7+,8+,10?,12?/m0/s1
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1.10E+4n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028587
PNG
(1-(4-Ethylsulfanyl-5-hydroxymethyl-tetrahydro-fura...)
Show SMILES CCSC1CC(OC1CO)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H18N2O4S/c1-3-19-9-4-10(18-8(9)6-15)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)
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6.20E+4n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028591
PNG
(5-Amino-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-fu...)
Show SMILES Nc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13N3O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3,10H2,(H,11,15,16)
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7.20E+4n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028583
PNG
(1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl...)
Show SMILES CC1CN(C2CC(O)C(CO)O2)C(=O)NC1=O
Show InChI InChI=1S/C10H16N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h5-8,13-14H,2-4H2,1H3,(H,11,15,16)
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7.70E+4n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028579
PNG
(1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl...)
Show SMILES CSc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H14N2O5S/c1-18-7-3-12(10(16)11-9(7)15)8-2-5(14)6(4-13)17-8/h3,5-6,8,13-14H,2,4H2,1H3,(H,11,15,16)
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2.50E+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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50367094
PNG
(DEOXYCYTIDINE)
Show SMILES Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1
Show InChI InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1
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3.20E+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)

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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028581
PNG
(1-(5-Hexylaminomethyl-4-hydroxy-tetrahydro-furan-2...)
Show SMILES CCCCCCNCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C16H27N3O4/c1-3-4-5-6-7-17-9-13-12(20)8-14(23-13)19-10-11(2)15(21)18-16(19)22/h10,12-14,17,20H,3-9H2,1-2H3,(H,18,21,22)
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9.60E+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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028571
PNG
(1-(4-Hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl...)
Show SMILES CCCCCn1c(=O)c(C)cn(C2CC(O)C(CO)O2)c1=O
Show InChI InChI=1S/C15H24N2O5/c1-3-4-5-6-16-14(20)10(2)8-17(15(16)21)13-7-11(19)12(9-18)22-13/h8,11-13,18-19H,3-7,9H2,1-2H3
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1.10E+6n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50028576
PNG
(1-(5-Ethylaminomethyl-4-hydroxy-tetrahydro-furan-2...)
Show SMILES CCNCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H19N3O4/c1-3-13-5-9-8(16)4-10(19-9)15-6-7(2)11(17)14-12(15)18/h6,8-10,13,16H,3-5H2,1-2H3,(H,14,17,18)
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1.44E+6n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50132294
PNG
(1-((2R,4S,5S)-4-amino-5-(hydroxymethyl)-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](N)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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2.60E+6n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50013111
PNG
(1-((2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl...)
Show SMILES Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H12N2O4/c1-6-4-12(10(15)11-9(6)14)8-3-2-7(5-13)16-8/h2-4,7-8,13H,5H2,1H3,(H,11,14,15)/t7-,8+/m0/s1
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3.25E+6n/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)

More data for this
Ligand-Target Pair
Thymidine kinase 2


(Rattus norvegicus)
BDBM50132297
PNG
(1-((2R,4S,5R)-5-(aminomethyl)-4-hydroxy-tetrahydro...)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CN)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15N3O4/c1-5-4-13(10(16)12-9(5)15)8-2-6(14)7(3-11)17-8/h4,6-8,14H,2-3,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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4.60E+6n/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)

More data for this
Ligand-Target Pair