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Compile Data Set for Download or QSAR

Found 26 hits with Last Name = 'masojídkova' and Initial = 'm'   
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 phosphorylase


(Homo sapiens (Human))
BDBM20079
PNG
(5-chloro-6-[(2-iminopyrrolidin-1-yl)methyl]-1,2,3,...)
Show SMILES Clc1c(CN2CCCC2=N)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h11H,1-4H2,(H2,12,13,15,16)
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Article
PubMed
1.30 -52.8n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20061
PNG
(5-Substituted-6-chlorouracil, 7a | 6-chloro-5-(cyc...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1C1=CCCC1 |t:10|
Show InChI InChI=1S/C9H9ClN2O2/c10-7-6(5-3-1-2-4-5)8(13)12-9(14)11-7/h3H,1-2,4H2,(H2,11,12,13,14)
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200 -39.8n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20069
PNG
(5-Substituted-6-chlorouracil, 10e | 6-chloro-5-(th...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1cccs1
Show InChI InChI=1S/C8H5ClN2O2S/c9-6-5(4-2-1-3-14-4)7(12)11-8(13)10-6/h1-3H,(H2,10,11,12,13)
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280 -38.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20065
PNG
(5-Substituted-6-chlorouracil, 10a | 6-chloro-5-phe...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
Show InChI InChI=1S/C10H7ClN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
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400 -38.0n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20073
PNG
(5-Substituted-6-chlorouracil, 13c | 6-chloro-5-[(1...)
Show SMILES CCCC=Cc1c(Cl)[nH]c(=O)[nH]c1=O |w:4.4|
Show InChI InChI=1S/C9H11ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
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PubMed
410 -37.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20062
PNG
(5-Substituted-6-chlorouracil, 7b | 6-chloro-5-(cyc...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1C1=CCCCC1 |t:10|
Show InChI InChI=1S/C10H11ClN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h4H,1-3,5H2,(H2,12,13,14,15)
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PubMed
420 -37.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20064
PNG
(5-Substituted-6-chlorouracil, 7d | 6-chloro-5-[(2E...)
Show SMILES CCC(=CC)c1c(Cl)[nH]c(=O)[nH]c1=O |w:3.3|
Show InChI InChI=1S/C9H11ClN2O2/c1-3-5(4-2)6-7(10)11-9(14)12-8(6)13/h3H,4H2,1-2H3,(H2,11,12,13,14)
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490 -37.5n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20075
PNG
(6-Fluoro-5-phenylpyrimidine-2,4(1H,3H)-dione, 21 |...)
Show SMILES Fc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
Show InChI InChI=1S/C10H7FN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
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500 -37.4n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20072
PNG
(5-Substituted-6-chlorouracil, 13b | 5-[(1E)-but-1-...)
Show SMILES CCC=Cc1c(Cl)[nH]c(=O)[nH]c1=O |w:3.3|
Show InChI InChI=1S/C8H9ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h3-4H,2H2,1H3,(H2,10,11,12,13)
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630 -36.8n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20068
PNG
(5-Substituted-6-chlorouracil, 10d | 6-chloro-5-(4-...)
Show SMILES Fc1ccc(cc1)-c1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C10H6ClFN2O2/c11-8-7(9(15)14-10(16)13-8)5-1-3-6(12)4-2-5/h1-4H,(H2,13,14,15,16)
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710 -36.5n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20056
PNG
(5-Substituted-6-chlorouracil, 5c | 5-butyl-6-chlor...)
Show SMILES CCCCc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C8H11ClN2O2/c1-2-3-4-5-6(9)10-8(13)11-7(5)12/h2-4H2,1H3,(H2,10,11,12,13)
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PubMed
1.03E+3 -35.5n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20059
PNG
(5-Substituted-6-chlorouracil, 5f | 6-chloro-5-hept...)
Show SMILES CCCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C11H17ClN2O2/c1-2-3-4-5-6-7-8-9(12)13-11(16)14-10(8)15/h2-7H2,1H3,(H2,13,14,15,16)
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PubMed
1.06E+3 -35.5n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20071
PNG
(5-Substituted-6-chlorouracil, 13a | 6-chloro-5-[(1...)
Show SMILES CC=Cc1c(Cl)[nH]c(=O)[nH]c1=O |w:1.0|
Show InChI InChI=1S/C7H7ClN2O2/c1-2-3-4-5(8)9-7(12)10-6(4)11/h2-3H,1H3,(H2,9,10,11,12)
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PubMed
1.17E+3 -35.2n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20076
PNG
(6-Bromo-5-phenylpyrimidine-2,4(1H,3H)-dione, 23 | ...)
Show SMILES Brc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
Show InChI InChI=1S/C10H7BrN2O2/c11-8-7(6-4-2-1-3-5-6)9(14)13-10(15)12-8/h1-5H,(H2,12,13,14,15)
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PubMed
1.21E+3 -35.1n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20066
PNG
(5-Substituted-6-chlorouracil, 10b | 6-chloro-5-(3,...)
Show SMILES Cc1cc(C)cc(c1)-c1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C12H11ClN2O2/c1-6-3-7(2)5-8(4-6)9-10(13)14-12(17)15-11(9)16/h3-5H,1-2H3,(H2,14,15,16,17)
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PubMed
1.74E+3 -34.2n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20058
PNG
(5-Substituted-6-chlorouracil, 5e | 6-chloro-5-hexy...)
Show SMILES CCCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C10H15ClN2O2/c1-2-3-4-5-6-7-8(11)12-10(15)13-9(7)14/h2-6H2,1H3,(H2,12,13,14,15)
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PubMed
1.83E+3 -34.1n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20070
PNG
(5-Substituted-6-chlorouracil, 10f | 6-chloro-5-(py...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1cccnc1
Show InChI InChI=1S/C9H6ClN3O2/c10-7-6(5-2-1-3-11-4-5)8(14)13-9(15)12-7/h1-4H,(H2,12,13,14,15)
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PubMed
3.01E+3 -32.8n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20063
PNG
(5-Substituted-6-chlorouracil, 7c | 6-chloro-5-(pro...)
Show SMILES CC(=C)c1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C7H7ClN2O2/c1-3(2)4-5(8)9-7(12)10-6(4)11/h1H2,2H3,(H2,9,10,11,12)
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PubMed
3.34E+3 -32.5n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20057
PNG
(5-Substituted-6-chlorouracil, 5d | 6-chloro-5-pent...)
Show SMILES CCCCCc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C9H13ClN2O2/c1-2-3-4-5-6-7(10)11-9(14)12-8(6)13/h2-5H2,1H3,(H2,11,12,13,14)
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PubMed
3.67E+3 -32.3n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20067
PNG
(5-Substituted-6-chlorouracil, 10c | 6-chloro-5-(na...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1-c1cccc2ccccc12 |(.16,2.02,;-1.17,2.79,;-2.51,2.02,;-3.84,2.79,;-5.18,2.02,;-3.84,4.33,;-2.51,5.1,;-2.51,6.64,;-1.17,4.33,;.16,5.1,;.16,6.64,;1.49,7.41,;2.83,6.64,;2.83,5.1,;4.16,4.33,;4.16,2.79,;2.83,2.02,;1.49,2.79,;1.49,4.33,)|
Show InChI InChI=1S/C14H9ClN2O2/c15-12-11(13(18)17-14(19)16-12)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H2,16,17,18,19)
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PubMed
4.59E+3 -31.7n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20060
PNG
(5-Substituted-6-chlorouracil, 5g | 5-benzyl-6-chlo...)
Show SMILES Clc1[nH]c(=O)[nH]c(=O)c1Cc1ccccc1
Show InChI InChI=1S/C11H9ClN2O2/c12-9-8(10(15)14-11(16)13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,13,14,15,16)
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4.65E+3 -31.7n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20055
PNG
(5-Substituted-6-chlorouracil, 5b | 6-chloro-5-prop...)
Show SMILES CCCc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C7H9ClN2O2/c1-2-3-4-5(8)9-7(12)10-6(4)11/h2-3H2,1H3,(H2,9,10,11,12)
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5.81E+3 -31.1n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20054
PNG
(5-Substituted-6-chlorouracil, 5a | 6-chloro-5-ethy...)
Show SMILES CCc1c(Cl)[nH]c(=O)[nH]c1=O
Show InChI InChI=1S/C6H7ClN2O2/c1-2-3-4(7)8-6(11)9-5(3)10/h2H2,1H3,(H2,8,9,10,11)
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>2.00E+4>-27.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20077
PNG
(5-Phenyl-6-pyrrolidin-1-ylpyrimidine-2,4(1H,3H)-di...)
Show SMILES O=c1[nH]c(N2CCCC2)c(-c2ccccc2)c(=O)[nH]1
Show InChI InChI=1S/C14H15N3O2/c18-13-11(10-6-2-1-3-7-10)12(15-14(19)16-13)17-8-4-5-9-17/h1-3,6-7H,4-5,8-9H2,(H2,15,16,18,19)
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>2.00E+4>-27.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20078
PNG
(6-[(2-Aminoethyl)amino]-5-phenylpyrimidine-2,4(1H,...)
Show SMILES NCCNc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
Show InChI InChI=1S/C12H14N4O2/c13-6-7-14-10-9(8-4-2-1-3-5-8)11(17)16-12(18)15-10/h1-5H,6-7,13H2,(H3,14,15,16,17,18)
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>2.00E+4>-27.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair
Thymidine phosphorylase


(Homo sapiens (Human))
BDBM20074
PNG
(6-Methyl-5-phenylpyrimidine-2,4(1H,3H)-dione, 16 |...)
Show SMILES Cc1[nH]c(=O)[nH]c(=O)c1-c1ccccc1
Show InChI InChI=1S/C11H10N2O2/c1-7-9(8-5-3-2-4-6-8)10(14)13-11(15)12-7/h2-6H,1H3,(H2,12,13,14,15)
PDB
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>2.00E+4>-27.9n/an/an/an/an/a6.437



Gilead Sciences Inc.



Assay Description
The enzyme reaction was started by the addition of enzyme to the reaction mixture containing substrate and test compounds. The reaction was stopped b...


J Med Chem 50: 6016-23 (2007)


Article DOI: 10.1021/jm070644i
BindingDB Entry DOI: 10.7270/Q2M043PX
More data for this
Ligand-Target Pair