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96 similar compounds to monomer 50049170

Compile data set for download or QSAR
Wt: 476.4
BDBM50006687
Wt: 452.4
BDBM50006691
Wt: 488.4
BDBM50012504
Wt: 466.4
BDBM50012045
Wt: 476.4
BDBM50012244
Wt: 504.5
BDBM50014467
Wt: 496.5
BDBM50014469
Wt: 538.5
BDBM50014470
Wt: 490.5
BDBM50014476
Wt: 494.4
BDBM50014477
Wt: 492.4
BDBM50014485
Wt: 482.4
BDBM50014486
Wt: 533.5
BDBM50014488
Wt: 482.4
BDBM50014489
Wt: 468.4
BDBM50014490
Displayed 1 to 15 (of 95 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 59 hits for monomerid = 50006687,50006691,50012504,50012045,50012244,50014467,50014469,50014470,50014476,50014477,50014485,50014486,50014488,50014489,50014490   
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
Thymidylate synthase


(Escherichia coli)
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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4.80n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase of E. coli (Ki)


J Med Chem 34: 1925-34 (1991)


Article DOI: 10.1021/jm00111a001
BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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8.5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (Ki)


J Med Chem 34: 1925-34 (1991)


Article DOI: 10.1021/jm00111a001
BindingDB Entry DOI: 10.7270/Q25Q4V1Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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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10n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Binding affinity against Thymidylate synthase was measured in vitro


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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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31n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase, partially purified from L1210 mouse leukemia cells overexpressing TS


J Med Chem 35: 859-66 (1992)


Article DOI: 10.1021/jm00083a008
BindingDB Entry DOI: 10.7270/Q2G44RG7
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
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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>2.66E+3n/an/an/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase in rat liver


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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 Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014467
PNG
((S)-2-(4-(((2-isopropyl-4-oxo-3,4-dihydroquinazoli...)
Show SMILES CC(C)c1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H28N4O6/c1-4-13-31(15-17-5-10-21-20(14-17)26(35)30-24(28-21)16(2)3)19-8-6-18(7-9-19)25(34)29-22(27(36)37)11-12-23(32)33/h1,5-10,14,16,22H,11-13,15H2,2-3H3,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t22-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014470
PNG
((S)-2-(4-(((4-oxo-2-phenyl-3,4-dihydroquinazolin-6...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc([nH]c(=O)c2c1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C30H26N4O6/c1-2-16-34(22-11-9-21(10-12-22)28(37)32-25(30(39)40)14-15-26(35)36)18-19-8-13-24-23(17-19)29(38)33-27(31-24)20-6-4-3-5-7-20/h1,3-13,17,25H,14-16,18H2,(H,32,37)(H,35,36)(H,39,40)(H,31,33,38)/t25-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014476
PNG
((S)-2-(4-(((2-ethyl-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES CCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-3-13-30(15-16-5-10-20-19(14-16)25(34)29-22(4-2)27-20)18-8-6-17(7-9-18)24(33)28-21(26(35)36)11-12-23(31)32/h1,5-10,14,21H,4,11-13,15H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/t21-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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 Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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 Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014485
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES OCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O7/c1-2-11-29(13-15-3-8-19-18(12-15)24(34)28-21(14-30)26-19)17-6-4-16(5-7-17)23(33)27-20(25(35)36)9-10-22(31)32/h1,3-8,12,20,30H,9-11,13-14H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/t20-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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 Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014488
PNG
((S)-2-(4-(((2-(acetamidomethyl)-4-oxo-3,4-dihydroq...)
Show SMILES CC(=O)NCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/t22-/m0/s1
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n/an/a 480n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014489
PNG
((S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihyd...)
Show SMILES CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1
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n/an/a 260n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014490
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O7/c1-27(11-13-2-7-17-16(10-13)22(32)26-19(12-28)24-17)15-5-3-14(4-6-15)21(31)25-18(23(33)34)8-9-20(29)30/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H,24,26,32)/t18-/m0/s1
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n/an/a 640n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014477
PNG
((S)-2-(4-(((2-(fluoromethyl)-4-oxo-3,4-dihydroquin...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(CF)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C25H23FN4O6/c1-2-11-30(14-15-3-8-19-18(12-15)24(34)29-21(13-26)27-19)17-6-4-16(5-7-17)23(33)28-20(25(35)36)9-10-22(31)32/h1,3-8,12,20H,9-11,13-14H2,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/t20-/m0/s1
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n/an/a 100n/an/an/an/an/an/a



ICI Pharmaceuticals Mereside

Curated by ChEMBL


Assay Description
Concentration required for in vitro inhibition of thymidylate synthase


J Med Chem 33: 3060-7 (1990)


Article DOI: 10.1021/jm00173a024
BindingDB Entry DOI: 10.7270/Q2ZW1JWX
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 50n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014485
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES OCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O7/c1-2-11-29(13-15-3-8-19-18(12-15)24(34)28-21(14-30)26-19)17-6-4-16(5-7-17)23(33)27-20(25(35)36)9-10-22(31)32/h1,3-8,12,20,30H,9-11,13-14H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/t20-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Concentration of the compound required to inhibit 50% activity of Thymidylate synthase was determined


J Med Chem 33: 3067-71 (1990)


Article DOI: 10.1021/jm00173a025
BindingDB Entry DOI: 10.7270/Q2V40T5X
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

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

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

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

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

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


(Escherichia coli)
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a 45n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase


J Med Chem 34: 2746-54 (1991)


Article DOI: 10.1021/jm00113a011
BindingDB Entry DOI: 10.7270/Q2MS3TX9
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a 100n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of thymidyllate synthase in Lactobacillus casei


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a 3.50E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Lactobacillus casei


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a 9.80n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of pure human thymidyllate synthase from extract of Manca human lymphoma cells


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a>1.70E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of GAR formyltransferase in Lactobacillus casei


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a>6.00E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of AICAR formyltransferase from extract of Manca human lymphoma cells


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a 50n/an/an/an/an/an/a



Zeneca Pharma

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 39: 695-704 (1996)


Article DOI: 10.1021/jm950645n
BindingDB Entry DOI: 10.7270/Q27S7MV1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014470
PNG
((S)-2-(4-(((4-oxo-2-phenyl-3,4-dihydroquinazolin-6...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc([nH]c(=O)c2c1)-c1ccccc1)C(O)=O
Show InChI InChI=1S/C30H26N4O6/c1-2-16-34(22-11-9-21(10-12-22)28(37)32-25(30(39)40)14-15-26(35)36)18-19-8-13-24-23(17-19)29(38)33-27(31-24)20-6-4-3-5-7-20/h1,3-13,17,25H,14-16,18H2,(H,32,37)(H,35,36)(H,39,40)(H,31,33,38)/t25-/m0/s1
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n/an/a 219n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014485
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES OCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O7/c1-2-11-29(13-15-3-8-19-18(12-15)24(34)28-21(14-30)26-19)17-6-4-16(5-7-17)23(33)27-20(25(35)36)9-10-22(31)32/h1,3-8,12,20,30H,9-11,13-14H2,(H,27,33)(H,31,32)(H,35,36)(H,26,28,34)/t20-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014489
PNG
((S)-2-(4-(ethyl((2-(hydroxymethyl)-4-oxo-3,4-dihyd...)
Show SMILES CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C24H26N4O7/c1-2-28(12-14-3-8-18-17(11-14)23(33)27-20(13-29)25-18)16-6-4-15(5-7-16)22(32)26-19(24(34)35)9-10-21(30)31/h3-8,11,19,29H,2,9-10,12-13H2,1H3,(H,26,32)(H,30,31)(H,34,35)(H,25,27,33)/t19-/m0/s1
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n/an/a 263n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014477
PNG
((S)-2-(4-(((2-(fluoromethyl)-4-oxo-3,4-dihydroquin...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(CF)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C25H23FN4O6/c1-2-11-30(14-15-3-8-19-18(12-15)24(34)29-21(13-26)27-19)17-6-4-16(5-7-17)23(33)28-20(25(35)36)9-10-22(31)32/h1,3-8,12,20H,9-11,13-14H2,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/t20-/m0/s1
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n/an/a 575n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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 302n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014490
PNG
((S)-2-(4-(((2-(hydroxymethyl)-4-oxo-3,4-dihydroqui...)
Show SMILES CN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O7/c1-27(11-13-2-7-17-16(10-13)22(32)26-19(12-28)24-17)15-5-3-14(4-6-15)21(31)25-18(23(33)34)8-9-20(29)30/h2-7,10,18,28H,8-9,11-12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H,24,26,32)/t18-/m0/s1
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n/an/a 646n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014467
PNG
((S)-2-(4-(((2-isopropyl-4-oxo-3,4-dihydroquinazoli...)
Show SMILES CC(C)c1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H28N4O6/c1-4-13-31(15-17-5-10-21-20(14-17)26(35)30-24(28-21)16(2)3)19-8-6-18(7-9-19)25(34)29-22(27(36)37)11-12-23(32)33/h1,5-10,14,16,22H,11-13,15H2,2-3H3,(H,29,34)(H,32,33)(H,36,37)(H,28,30,35)/t22-/m0/s1
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n/an/a 617n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014476
PNG
((S)-2-(4-(((2-ethyl-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES CCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-3-13-30(15-16-5-10-20-19(14-16)25(34)29-22(4-2)27-20)18-8-6-17(7-9-18)24(33)28-21(26(35)36)11-12-23(31)32/h1,5-10,14,21H,4,11-13,15H2,2H3,(H,28,33)(H,31,32)(H,35,36)(H,27,29,34)/t21-/m0/s1
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n/an/a 141n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
BDBM50014488
PNG
((S)-2-(4-(((2-(acetamidomethyl)-4-oxo-3,4-dihydroq...)
Show SMILES CC(=O)NCc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27N5O7/c1-3-12-32(15-17-4-9-21-20(13-17)26(37)31-23(29-21)14-28-16(2)33)19-7-5-18(6-8-19)25(36)30-22(27(38)39)10-11-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,30,36)(H,34,35)(H,38,39)(H,29,31,37)/t22-/m0/s1
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n/an/a 479n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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 501n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))
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 537n/an/an/an/an/an/a



Meerut Institute of Engineering and Technology

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase


Eur J Med Chem 45: 1560-71 (2010)


Article DOI: 10.1016/j.ejmech.2009.12.065
BindingDB Entry DOI: 10.7270/Q2D50P61
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



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of isolated thymidylate synthase partially purified from L1210 mouse leukemia cells


J Med Chem 42: 3809-20 (1999)


Article DOI: 10.1021/jm9803727
BindingDB Entry DOI: 10.7270/Q25M64XD
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a>6.00E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of AICAR formyltransferase from extract of Manca human lymphoma cells


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase in Lactobacillus casei


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a 60n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of GAR formyltransferase in Lactobacillus casei


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase/GAR transformylase/AICAR transformylase


(Homo sapiens (Human))
BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(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)
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n/an/a>1.70E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Inhibition of thymidyllate synthase in Lactobacillus casei


J Med Chem 32: 1284-9 (1989)


Article DOI: 10.1021/jm00126a023
BindingDB Entry DOI: 10.7270/Q2P55MG5
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 260n/an/an/an/an/an/a



ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibition of partially purified L1210 thymidylate synthase (TS).


J Med Chem 34: 1594-605 (1991)


Article DOI: 10.1021/jm00109a011
BindingDB Entry DOI: 10.7270/Q22N52VQ
More data for this
Ligand-Target Pair
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