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Compile Data Set for Download or QSAR

Found 41 hits Enz. Inhib. hit(s) with all data for entry = 50001278   
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
Thymidylate synthase


(Mus musculus)
BDBM50006689
PNG
((S)-2-(2-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 20n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006687
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014501
PNG
((S)-2-(2-fluoro-4-((2-fluoroethyl)((2-methyl-4-oxo...)
Show SMILES Cc1nc2ccc(CN(CCF)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24F2N4O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-25)15-3-4-16(18(26)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 43n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014506
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C24H25FN4O6/c1-3-29(12-14-4-7-19-17(10-14)23(33)27-13(2)26-19)15-5-6-16(18(25)11-15)22(32)28-20(24(34)35)8-9-21(30)31/h4-7,10-11,20H,3,8-9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 45n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014518
PNG
((S)-2-(2-methoxy-4-(((2-methyl-4-oxo-3,4-dihydroqu...)
Show SMILES COc1cc(ccc1C(=O)N[C@@H](CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1
Show InChI InChI=1S/C26H26N4O7/c1-4-11-30(14-16-5-8-20-19(12-16)25(34)28-15(2)27-20)17-6-7-18(22(13-17)37-3)24(33)29-21(26(35)36)9-10-23(31)32/h1,5-8,12-13,21H,9-11,14H2,2-3H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
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n/an/a 67n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014514
PNG
((S)-2-(2-chloro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(Cl)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23ClN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
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n/an/a 74n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014516
PNG
((S)-2-(4-(allyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES Cc1nc2ccc(CN(CC=C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25FN4O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h3-7,11-12,21H,1,8-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
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n/an/a 76n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014505
PNG
((S)-2-(2-fluoro-4-((2-hydroxyethyl)((2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O7/c1-13-26-19-5-2-14(10-17(19)23(34)27-13)12-29(8-9-30)15-3-4-16(18(25)11-15)22(33)28-20(24(35)36)6-7-21(31)32/h2-5,10-11,20,30H,6-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t20-/m0/s1
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n/an/a 78n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014527
PNG
((S)-2-(2-hydroxy-4-(((2-methyl-4-oxo-3,4-dihydroqu...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(O)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O7/c1-3-10-29(13-15-4-7-19-18(11-15)24(34)27-14(2)26-19)16-5-6-17(21(30)12-16)23(33)28-20(25(35)36)8-9-22(31)32/h1,4-7,11-12,20,30H,8-10,13H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t20-/m0/s1
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n/an/a 90n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014517
PNG
((S)-2-(2-chloro-4-(ethyl((2-methyl-4-oxo-3,4-dihyd...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C24H25ClN4O6/c1-3-29(12-14-4-7-19-17(10-14)23(33)27-13(2)26-19)15-5-6-16(18(25)11-15)22(32)28-20(24(34)35)8-9-21(30)31/h4-7,10-11,20H,3,8-9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 120n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006694
PNG
((S)-2-(2-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 120n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014509
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(c3)[N+]([O-])=O)cc2c(=[OH+])[n-]1
Show InChI InChI=1S/C25H23N5O8/c1-3-10-29(13-15-4-7-19-18(11-15)24(34)27-14(2)26-19)16-5-6-17(21(12-16)30(37)38)23(33)28-20(25(35)36)8-9-22(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H4,26,27,28,31,32,33,34,35,36)
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n/an/a 130n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014500
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[n-]c(=[OH+])c2c1)c1ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C24H25N5O8/c1-3-28(12-14-4-7-18-17(10-14)23(33)26-13(2)25-18)15-5-6-16(20(11-15)29(36)37)22(32)27-19(24(34)35)8-9-21(30)31/h4-7,10-11,19H,3,8-9,12H2,1-2H3,(H4,25,26,27,30,31,32,33,34,35)
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n/an/a 145n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012045
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O6/c1-3-28(13-15-4-9-19-18(12-15)23(32)26-14(2)25-19)17-7-5-16(6-8-17)22(31)27-20(24(33)34)10-11-21(29)30/h4-9,12,20H,3,10-11,13H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014504
PNG
((S)-2-(4-((cyanomethyl)((2-methyl-4-oxo-3,4-dihydr...)
Show SMILES Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-7,9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014520
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(OC)c1
Show InChI InChI=1S/C25H28N4O7/c1-4-29(13-15-5-8-19-18(11-15)24(33)27-14(2)26-19)16-6-7-17(21(12-16)36-3)23(32)28-20(25(34)35)9-10-22(30)31/h5-8,11-12,20H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014473
PNG
((S)-2-(4-((2-fluoroethyl)((2-methyl-4-oxo-3,4-dihy...)
Show SMILES Cc1nc2ccc(CN(CCF)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O6/c1-14-26-19-7-2-15(12-18(19)23(33)27-14)13-29(11-10-25)17-5-3-16(4-6-17)22(32)28-20(24(34)35)8-9-21(30)31/h2-7,12,20H,8-11,13H2,1H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 240n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014507
PNG
((S)-2-(2-amino-4-(((2-methyl-4-oxo-3,4-dihydroquin...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25N5O6/c1-3-10-30(13-15-4-7-20-18(11-15)24(34)28-14(2)27-20)16-5-6-17(19(26)12-16)23(33)29-21(25(35)36)8-9-22(31)32/h1,4-7,11-12,21H,8-10,13,26H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t21-/m0/s1
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n/an/a 290n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006691
PNG
((S)-2-(4-(methyl((2-methyl-4-oxo-3,4-dihydroquinaz...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-13-24-18-8-3-14(11-17(18)22(31)25-13)12-27(2)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,19H,9-10,12H2,1-2H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)/t19-/m0/s1
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n/an/a 300n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014499
PNG
((S)-2-(2-amino-4-(ethyl((2-methyl-4-oxo-3,4-dihydr...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)c1
Show InChI InChI=1S/C24H27N5O6/c1-3-29(12-14-4-7-19-17(10-14)23(33)27-13(2)26-19)15-5-6-16(18(25)11-15)22(32)28-20(24(34)35)8-9-21(30)31/h4-7,10-11,20H,3,8-9,12,25H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t20-/m0/s1
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n/an/a 310n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014524
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C25H28N4O6/c1-4-29(13-16-5-8-20-19(12-16)24(33)27-15(3)26-20)17-6-7-18(14(2)11-17)23(32)28-21(25(34)35)9-10-22(30)31/h5-8,11-12,21H,4,9-10,13H2,1-3H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014522
PNG
((S)-2-(4-(((2-methyl-4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(c3)C(F)(F)F)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H23F3N4O6/c1-3-10-33(13-15-4-7-20-18(11-15)24(37)31-14(2)30-20)16-5-6-17(19(12-16)26(27,28)29)23(36)32-21(25(38)39)8-9-22(34)35/h1,4-7,11-12,21H,8-10,13H2,2H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/t21-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014481
PNG
((S)-2-(4-(allyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES Cc1nc2ccc(CN(CC=C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H26N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h3-9,13,21H,1,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t21-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014526
PNG
((S)-2-(2-methyl-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-4-11-30(14-17-5-8-21-20(13-17)25(34)28-16(3)27-21)18-6-7-19(15(2)12-18)24(33)29-22(26(35)36)9-10-23(31)32/h1,5-8,12-13,22H,9-11,14H2,2-3H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t22-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014486
PNG
((S)-2-(4-((2-hydroxyethyl)((2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H26N4O7/c1-14-25-19-7-2-15(12-18(19)23(33)26-14)13-28(10-11-29)17-5-3-16(4-6-17)22(32)27-20(24(34)35)8-9-21(30)31/h2-7,12,20,29H,8-11,13H2,1H3,(H,27,32)(H,30,31)(H,34,35)(H,25,26,33)/t20-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014469
PNG
((S)-2-(4-((3-hydroxypropyl)((2-methyl-4-oxo-3,4-di...)
Show SMILES Cc1nc2ccc(CN(CCCO)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H28N4O7/c1-15-26-20-8-3-16(13-19(20)24(34)27-15)14-29(11-2-12-30)18-6-4-17(5-7-18)23(33)28-21(25(35)36)9-10-22(31)32/h3-8,13,21,30H,2,9-12,14H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t21-/m0/s1
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n/an/a 540n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014512
PNG
((S)-2-(2-fluoro-4-((3-hydroxypropyl)((2-methyl-4-o...)
Show SMILES Cc1nc2ccc(CN(CCCO)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H27FN4O7/c1-14-27-20-6-3-15(11-18(20)24(35)28-14)13-30(9-2-10-31)16-4-5-17(19(26)12-16)23(34)29-21(25(36)37)7-8-22(32)33/h3-6,11-12,21,31H,2,7-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t21-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014503
PNG
((S)-2-(4-(ethyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H25FN4O6/c1-3-29(12-14-4-6-18-16(10-14)23(33)27-13(2)26-18)20-8-5-15(11-17(20)25)22(32)28-19(24(34)35)7-9-21(30)31/h4-6,8,10-11,19H,3,7,9,12H2,1-2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)/t19-/m0/s1
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n/an/a 680n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014502
PNG
((S)-2-(2-amino-4-(methyl((2-methyl-4-oxo-3,4-dihyd...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(N)c1
Show InChI InChI=1S/C23H25N5O6/c1-12-25-18-6-3-13(9-16(18)22(32)26-12)11-28(2)14-4-5-15(17(24)10-14)21(31)27-19(23(33)34)7-8-20(29)30/h3-6,9-10,19H,7-8,11,24H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t19-/m0/s1
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n/an/a 860n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014521
PNG
((S)-2-(2-methyl-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(C)c1
Show InChI InChI=1S/C24H26N4O6/c1-13-10-16(5-6-17(13)22(31)27-20(24(33)34)8-9-21(29)30)28(3)12-15-4-7-19-18(11-15)23(32)26-14(2)25-19/h4-7,10-11,20H,8-9,12H2,1-3H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)/t20-/m0/s1
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n/an/a 940n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014510
PNG
((S)-2-(3-fluoro-4-((3-hydroxypropyl)((2-methyl-4-o...)
Show SMILES Cc1nc2ccc(CN(CCCO)c3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H27FN4O7/c1-14-27-19-5-3-15(11-17(19)24(35)28-14)13-30(9-2-10-31)21-7-4-16(12-18(21)26)23(34)29-20(25(36)37)6-8-22(32)33/h3-5,7,11-12,20,31H,2,6,8-10,13H2,1H3,(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t20-/m0/s1
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n/an/a 980n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006690
PNG
((S)-2-(3-fluoro-4-(methyl((2-methyl-4-oxo-3,4-dihy...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1F)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H23FN4O6/c1-12-25-17-5-3-13(9-15(17)22(32)26-12)11-28(2)19-7-4-14(10-16(19)24)21(31)27-18(23(33)34)6-8-20(29)30/h3-5,7,9-10,18H,6,8,11H2,1-2H3,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 1.14E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014525
PNG
((S)-2-(4-((2-amino-2-oxoethyl)((2-methyl-4-oxo-3,4...)
Show SMILES Cc1nc2ccc(CN(CC(N)=O)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24FN5O7/c1-12-27-18-5-2-13(8-16(18)23(35)28-12)10-30(11-20(26)31)14-3-4-15(17(25)9-14)22(34)29-19(24(36)37)6-7-21(32)33/h2-5,8-9,19H,6-7,10-11H2,1H3,(H2,26,31)(H,29,34)(H,32,33)(H,36,37)(H,27,28,35)/t19-/m0/s1
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n/an/a 1.34E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50006684
PNG
((S)-2-(3-fluoro-4-(((2-methyl-4-oxo-3,4-dihydroqui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h1,4-6,8,11-12,20H,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 1.43E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014519
PNG
((S)-2-(3-fluoro-4-((2-fluoroethyl)((2-methyl-4-oxo...)
Show SMILES Cc1nc2ccc(CN(CCF)c3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H24F2N4O6/c1-13-27-18-4-2-14(10-16(18)23(34)28-13)12-30(9-8-25)20-6-3-15(11-17(20)26)22(33)29-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19H,5,7-9,12H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t19-/m0/s1
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n/an/a 1.75E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014508
PNG
((S)-2-(3-fluoro-4-((2-hydroxyethyl)((2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CCO)c3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H25FN4O7/c1-13-26-18-4-2-14(10-16(18)23(34)27-13)12-29(8-9-30)20-6-3-15(11-17(20)25)22(33)28-19(24(35)36)5-7-21(31)32/h2-4,6,10-11,19,30H,5,7-9,12H2,1H3,(H,28,33)(H,31,32)(H,35,36)(H,26,27,34)/t19-/m0/s1
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n/an/a 3.58E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014513
PNG
((S)-2-(2-fluoro-4-((2-methyl-4-oxo-3,4-dihydroquin...)
Show SMILES Cc1nc2ccc(CNc3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21FN4O6/c1-11-25-17-5-2-12(8-15(17)21(31)26-11)10-24-13-3-4-14(16(23)9-13)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1
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n/an/a 3.78E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012516
PNG
((S)-2-(4-((2-methyl-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES Cc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H22N4O6/c1-12-24-17-7-2-13(10-16(17)21(30)25-12)11-23-15-5-3-14(4-6-15)20(29)26-18(22(31)32)8-9-19(27)28/h2-7,10,18,23H,8-9,11H2,1H3,(H,26,29)(H,27,28)(H,31,32)(H,24,25,30)/t18-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014515
PNG
((S)-2-(4-(allyl((2-methyl-4-oxo-3,4-dihydroquinazo...)
Show SMILES Cc1nc2ccc(CN(CC=C)c3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25FN4O6/c1-3-10-30(13-15-4-6-19-17(11-15)24(34)28-14(2)27-19)21-8-5-16(12-18(21)26)23(33)29-20(25(35)36)7-9-22(31)32/h3-6,8,11-12,20H,1,7,9-10,13H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 5.16E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014523
PNG
((S)-2-(3-fluoro-4-((2-methyl-4-oxo-3,4-dihydroquin...)
Show SMILES Cc1nc2ccc(CNc3ccc(cc3F)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C22H21FN4O6/c1-11-25-16-4-2-12(8-14(16)21(31)26-11)10-24-17-5-3-13(9-15(17)23)20(30)27-18(22(32)33)6-7-19(28)29/h2-5,8-9,18,24H,6-7,10H2,1H3,(H,27,30)(H,28,29)(H,32,33)(H,25,26,31)/t18-/m0/s1
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n/an/a 9.34E+3n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014511
PNG
((S)-2-(4-((2-aminoethyl)((2-methyl-4-oxo-3,4-dihyd...)
Show SMILES Cc1nc2ccc(CN(CCN)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H26FN5O6/c1-13-27-19-5-2-14(10-17(19)23(34)28-13)12-30(9-8-26)15-3-4-16(18(25)11-15)22(33)29-20(24(35)36)6-7-21(31)32/h2-5,10-11,20H,6-9,12,26H2,1H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)/t20-/m0/s1
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n/an/a 1.17E+4n/an/an/an/an/an/a



ICI Pharmaceuticals Group

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


Article DOI: 10.1021/jm00173a026
BindingDB Entry DOI: 10.7270/Q2QC02G1
More data for this
Ligand-Target Pair