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Compile Data Set for Download or QSAR

Found 488 hits of ic50 for UniProtKB: P07607   
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


(Mus musculus)
BDBM50288983
PNG
((S)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24-/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049159
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Thessaly

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 24 ...


Eur J Med Chem 46: 993-1005 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.005
BindingDB Entry DOI: 10.7270/Q2X34XS1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



University of Thessaly

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 4 h...


Eur J Med Chem 46: 993-1005 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.005
BindingDB Entry DOI: 10.7270/Q2X34XS1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081273
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-42(41)27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-,42?/m0/s1
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n/an/a 0.520n/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


(Mus musculus)
BDBM50049168
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C32H34FN5O9/c1-4-12-38(16-19-14-22-26(13-17(19)2)34-18(3)35-30(22)43)20-8-9-21(23(33)15-20)29(42)37-25(32(46)47)10-11-27(39)36-24(31(44)45)6-5-7-28(40)41/h1,8-9,13-15,24-25H,5-7,10-12,16H2,2-3H3,(H,36,39)(H,37,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,25+/m1/s1
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n/an/a 0.560n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081256
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O4S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-41-27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-/m0/s1
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n/an/a 0.600n/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


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of Thessaly

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxyuridine after preincubation for 15 ...


Eur J Med Chem 46: 993-1005 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.005
BindingDB Entry DOI: 10.7270/Q2X34XS1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



University of Thessaly

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 15...


Eur J Med Chem 46: 993-1005 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.005
BindingDB Entry DOI: 10.7270/Q2X34XS1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081259
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCS(=O)(=O)c4n[nH]c(=O)[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28FN7O7S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-44(42,43)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/m0/s1
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n/an/a 0.620n/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


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Thessaly

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 4 ...


Eur J Med Chem 46: 993-1005 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.005
BindingDB Entry DOI: 10.7270/Q2X34XS1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50340678
PNG
(1-(beta-D-2-deoxy-erythro-pentofuranosyl)-5-fluoro...)
Show SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



University of Thessaly

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 24...


Eur J Med Chem 46: 993-1005 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.005
BindingDB Entry DOI: 10.7270/Q2X34XS1
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50288984
PNG
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN9O7/c1-4-11-41(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)44)19-5-6-20(22(32)14-19)28(43)36-24(31(47)48)8-10-27(42)35-23(30(45)46)7-9-26-37-39-40-38-26/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,33,34,44)(H,37,38,39,40)/t23-,24-/m0/s1
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n/an/a 0.820n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081265
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCS(=O)c4n[nH]c(=O)[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28FN7O6S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-43(42)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-,43?/m0/s1
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n/an/a 0.860n/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


(Mus musculus)
BDBM50288983
PNG
((S)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN5O9/c1-4-11-37(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)42)19-5-6-20(22(32)14-19)28(41)36-24(31(45)46)7-9-26(38)35-23(30(43)44)8-10-27(39)40/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24-/m0/s1
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n/an/a 0.920n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50288985
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O)c1nnn[nH]1
Show InChI InChI=1S/C29H30FN9O5/c1-5-10-39(14-18-12-21-24(11-15(18)2)32-17(4)33-28(21)42)19-6-7-20(22(30)13-19)27(41)34-23(29(43)44)8-9-25(40)31-16(3)26-35-37-38-36-26/h1,6-7,11-13,16,23H,8-10,14H2,2-4H3,(H,31,40)(H,34,41)(H,43,44)(H,32,33,42)(H,35,36,37,38)/t16-,23-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase.


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081240
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29FN8O5S/c1-4-10-37(15-18-13-21-24(12-16(18)2)30-17(3)31-26(21)39)19-8-9-20(22(29)14-19)25(38)32-23(27(40)41)7-5-6-11-43(42)28-33-35-36-34-28/h1,8-9,12-14,23H,5-7,10-11,15H2,2-3H3,(H,32,38)(H,40,41)(H,30,31,39)(H,33,34,35,36)
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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


(Mus musculus)
BDBM50081252
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1
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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


(Mus musculus)
BDBM50081246
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29FN4O6/c1-4-11-33(15-18-13-21-24(12-16(18)2)30-17(3)31-27(21)37)19-9-10-20(22(29)14-19)26(36)32-23(28(38)39)7-5-6-8-25(34)35/h1,9-10,12-14,23H,5-8,11,15H2,2-3H3,(H,32,36)(H,34,35)(H,38,39)(H,30,31,37)/t23-/m0/s1
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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


(Mus musculus)
BDBM50081243
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCCCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H31FN4O6/c1-4-12-34(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-5-7-9-26(35)36/h1,10-11,13-15,24H,5-9,12,16H2,2-3H3,(H,33,37)(H,35,36)(H,39,40)(H,31,32,38)
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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


(Mus musculus)
BDBM50081260
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCSc4n[nH]c(=O)[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H28FN7O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-42-28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/m0/s1
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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


(Mus musculus)
BDBM50081261
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@H](CS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN8O5S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-40(39)25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-,40?/m1/s1
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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


(Mus musculus)
BDBM50049172
PNG
((R)-2-((S)-4-Carboxy-4-{2-fluoro-4-[(2-methyl-4-ox...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H30FN5O9/c1-3-12-36(15-17-4-7-22-20(13-17)28(41)33-16(2)32-22)18-5-6-19(21(31)14-18)27(40)35-24(30(44)45)8-10-25(37)34-23(29(42)43)9-11-26(38)39/h1,4-7,13-14,23-24H,8-12,15H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049170
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-4-13-36(16-20-15-22-25(14-17(20)2)32-18(3)33-29(22)41)21-7-5-19(6-8-21)28(40)35-24(31(44)45)9-11-26(37)34-23(30(42)43)10-12-27(38)39/h1,5-8,14-15,23-24H,9-13,16H2,2-3H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t23-,24+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50288984
PNG
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnn[nH]4)C(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H32FN9O7/c1-4-11-41(15-18-13-21-25(12-16(18)2)33-17(3)34-29(21)44)19-5-6-20(22(32)14-19)28(43)36-24(31(47)48)8-10-27(42)35-23(30(45)46)7-9-26-37-39-40-38-26/h1,5-6,12-14,23-24H,7-11,15H2,2-3H3,(H,35,42)(H,36,43)(H,45,46)(H,47,48)(H,33,34,44)(H,37,38,39,40)/t23-,24-/m0/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081247
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H30FN5O7S/c1-5-11-34(15-18-13-21-24(12-16(18)2)30-17(3)31-27(21)37)19-9-10-20(22(29)14-19)26(36)32-23(28(38)39)7-6-8-25(35)33-42(4,40)41/h1,9-10,12-14,23H,6-8,11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t23-/m0/s1
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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


(Mus musculus)
BDBM50107343
PNG
((4-Chloro-butyl)-methyl-phosphoramidic acid 5-(5-f...)
Show SMILES CN(CCCCCl)P(=O)(OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O)OCc1ccc(o1)[N+]([O-])=O
Show InChI InChI=1S/C19H25ClFN4O10P/c1-23(7-3-2-6-20)36(31,32-10-12-4-5-16(34-12)25(29)30)33-11-15-14(26)8-17(35-15)24-9-13(21)18(27)22-19(24)28/h4-5,9,14-15,17,26H,2-3,6-8,10-11H2,1H3,(H,22,27,28)
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Purdue University

Curated by ChEMBL


Assay Description
Thymidylate synthase inhibition in thymidine kinase deficient /TK cells after 2 h treatment


J Med Chem 44: 4475-80 (2001)


Article DOI: 10.1021/jm010337r
BindingDB Entry DOI: 10.7270/Q2HM57R4
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049175
PNG
((S)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-3-15-36(17-19-7-12-23-22(16-19)29(41)33-18(2)32-23)21-10-8-20(9-11-21)28(40)35-25(31(44)45)13-14-26(37)34-24(30(42)43)5-4-6-27(38)39/h1,7-12,16,24-25H,4-6,13-15,17H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t24-,25-/m0/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081253
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCS(=O)c4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H25FN8O5S/c1-4-8-35(13-16-11-19-22(10-14(16)2)28-15(3)29-24(19)37)17-5-6-18(20(27)12-17)23(36)30-21(25(38)39)7-9-41(40)26-31-33-34-32-26/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-,41?/m0/s1
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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


(Mus musculus)
BDBM50081239
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@H](CSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H23FN8O4S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-39-25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-/m1/s1
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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


(Mus musculus)
BDBM50049176
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c(F)c1
Show InChI InChI=1S/C29H32FN5O9/c1-14-10-23-19(27(40)32-15(2)31-23)11-16(14)13-35(3)17-4-5-18(20(30)12-17)26(39)34-22(29(43)44)6-8-24(36)33-21(28(41)42)7-9-25(37)38/h4-5,10-12,21-22H,6-9,13H2,1-3H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t21-,22+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037316
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-3-15-36(17-19-7-12-23-22(16-19)29(41)33-18(2)32-23)21-10-8-20(9-11-21)28(40)35-25(31(44)45)13-14-26(37)34-24(30(42)43)5-4-6-27(38)39/h1,7-12,16,24-25H,4-6,13-15,17H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t24-,25-/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells


J Med Chem 37: 3294-302 (1994)


Article DOI: 10.1021/jm00046a014
BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037303
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells


J Med Chem 37: 3294-302 (1994)


Article DOI: 10.1021/jm00046a014
BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049164
PNG
((S)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24-/m0/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081272
PNG
((S)-5-Acetylsulfamoyl-2-{4-[(2,7-dimethyl-4-oxo-3,...)
Show SMILES CC(=O)NS(=O)(=O)CCC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O)C(O)=O
Show InChI InChI=1S/C28H30FN5O7S/c1-5-10-34(15-19-13-22-25(12-16(19)2)30-17(3)31-27(22)37)20-8-9-21(23(29)14-20)26(36)32-24(28(38)39)7-6-11-42(40,41)33-18(4)35/h1,8-9,12-14,24H,6-7,10-11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t24-/m0/s1
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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


(Mus musculus)
BDBM50081264
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H32FN5O7S/c1-5-12-35(16-19-14-22-25(13-17(19)2)31-18(3)32-28(22)38)20-10-11-21(23(30)15-20)27(37)33-24(29(39)40)8-6-7-9-26(36)34-43(4,41)42/h1,10-11,13-15,24H,6-9,12,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,31,32,38)/t24-/m0/s1
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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


(Mus musculus)
BDBM50081249
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN8O4/c1-4-10-36(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)38)18-8-9-19(21(28)13-18)25(37)31-22(27(39)40)6-5-7-24-32-34-35-33-24/h1,8-9,11-13,22H,5-7,10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)
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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


(Mus musculus)
BDBM50081258
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCCCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H34FN5O7S/c1-5-13-36(17-20-15-23-26(14-18(20)2)32-19(3)33-29(23)39)21-11-12-22(24(31)16-21)28(38)34-25(30(40)41)9-7-6-8-10-27(37)35-44(4,42)43/h1,11-12,14-16,25H,6-10,13,17H2,2-4H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)
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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


(Mus musculus)
BDBM50081251
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H27FN4O6/c1-4-10-32(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-8-9-19(21(28)13-18)25(35)31-22(27(37)38)6-5-7-24(33)34/h1,8-9,11-13,22H,5-7,10,14H2,2-3H3,(H,31,35)(H,33,34)(H,37,38)(H,29,30,36)/t22-/m0/s1
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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


(Mus musculus)
BDBM50081262
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CCCCSc4nnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29FN8O4S/c1-4-10-37(15-18-13-21-24(12-16(18)2)30-17(3)31-26(21)39)19-8-9-20(22(29)14-19)25(38)32-23(27(40)41)7-5-6-11-42-28-33-35-36-34-28/h1,8-9,12-14,23H,5-7,10-11,15H2,2-3H3,(H,32,38)(H,40,41)(H,30,31,39)(H,33,34,35,36)
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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


(Mus musculus)
BDBM50288986
PNG
((S)-4-[(S)-1-Carboxy-3-(1H-tetrazol-5-yl)-propylca...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc3nnn[nH]3)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N9O7/c1-3-14-39(16-18-4-9-22-21(15-18)28(42)32-17(2)31-22)20-7-5-19(6-8-20)27(41)34-24(30(45)46)11-13-26(40)33-23(29(43)44)10-12-25-35-37-38-36-25/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,40)(H,34,41)(H,43,44)(H,45,46)(H,31,32,42)(H,35,36,37,38)/t23-,24-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase in experiment 1


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049162
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C31H33N5O9/c1-3-15-36(17-19-7-12-23-22(16-19)29(41)33-18(2)32-23)21-10-8-20(9-11-21)28(40)35-25(31(44)45)13-14-26(37)34-24(30(42)43)5-4-6-27(38)39/h1,7-12,16,24-25H,4-6,13-15,17H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41)/t24-,25+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037313
PNG
((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{2-fluoro-4...)
Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C28H28FN5O7/c1-4-11-34(14-17-5-8-22-20(12-17)26(37)32-16(3)31-22)18-6-7-19(21(29)13-18)25(36)33-23(28(40)41)9-10-24(35)30-15(2)27(38)39/h1,5-8,12-13,15,23H,9-11,14H2,2-3H3,(H,30,35)(H,33,36)(H,38,39)(H,40,41)(H,31,32,37)/t15-,23-/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase(TS) which is partially purified from L1210 mouse leukemia cells


J Med Chem 37: 3294-302 (1994)


Article DOI: 10.1021/jm00046a014
BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50033933
PNG
((R)-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](C(O)=O)c4cccc(c4)[N+]([O-])=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H24FN5O6/c1-4-10-34(15-19-13-23-25(11-16(19)2)31-17(3)32-28(23)37)20-8-9-22(24(30)14-20)27(36)33-26(29(38)39)18-6-5-7-21(12-18)35(40)41/h1,5-9,11-14,26H,10,15H2,2-3H3,(H,33,36)(H,38,39)(H,31,32,37)/t26-/m1/s1
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Zeneca Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that overproduce thymidylate synthase (TS)


J Med Chem 38: 994-1004 (1995)


Article DOI: 10.1021/jm00006a019
BindingDB Entry DOI: 10.7270/Q2J67FZ7
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081248
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)NS(C)(=O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H28FN5O7S/c1-5-10-33(14-17-12-20-23(11-15(17)2)29-16(3)30-26(20)36)18-6-7-19(21(28)13-18)25(35)31-22(27(37)38)8-9-24(34)32-41(4,39)40/h1,6-7,11-13,22H,8-10,14H2,2-4H3,(H,31,35)(H,32,34)(H,37,38)(H,29,30,36)/t22-/m0/s1
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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


(Mus musculus)
BDBM50049165
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24+/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Thymidylate synthase.


Bioorg Med Chem Lett 6: 631-636 (1996)


Article DOI: 10.1016/0960-894X(96)00078-9
BindingDB Entry DOI: 10.7270/Q2XS5VC3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049165
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H31N5O9/c1-3-14-35(16-18-4-9-22-21(15-18)28(40)32-17(2)31-22)20-7-5-19(6-8-20)27(39)34-24(30(43)44)10-12-25(36)33-23(29(41)42)11-13-26(37)38/h1,4-9,15,23-24H,10-14,16H2,2H3,(H,33,36)(H,34,39)(H,37,38)(H,41,42)(H,43,44)(H,31,32,40)/t23-,24+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50049167
PNG
((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...)
Show SMILES CN(Cc1cc2c(cc1C)nc(C)[nH]c2=O)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H33N5O9/c1-15-12-23-20(27(39)31-16(2)30-23)13-18(15)14-34(3)19-6-4-17(5-7-19)26(38)33-22(29(42)43)8-10-24(35)32-21(28(40)41)9-11-25(36)37/h4-7,12-13,21-22H,8-11,14H2,1-3H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39)/t21-,22+/m1/s1
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate synthase activity in L1210 cells


J Med Chem 39: 73-85 (1996)


Article DOI: 10.1021/jm950471+
BindingDB Entry DOI: 10.7270/Q2WH2P2S
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50081266
PNG
((S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazol...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)NS(=O)(=O)C(F)(F)F)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C27H25F4N5O7S/c1-4-9-36(13-16-11-19-22(10-14(16)2)32-15(3)33-25(19)39)17-5-6-18(20(28)12-17)24(38)34-21(26(40)41)7-8-23(37)35-44(42,43)27(29,30)31/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,34,38)(H,35,37)(H,40,41)(H,32,33,39)/t21-/m0/s1
PDB
MMDB

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PC cid
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Article
PubMed
n/an/a 5.20n/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


(Mus musculus)
BDBM50081241
PNG
(2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)NC(CS(=O)c4cnn[nH]4)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H24FN7O5S/c1-4-7-34(12-16-9-19-21(8-14(16)2)29-15(3)30-25(19)36)17-5-6-18(20(27)10-17)24(35)31-22(26(37)38)13-40(39)23-11-28-33-32-23/h1,5-6,8-11,22H,7,12-13H2,2-3H3,(H,31,35)(H,37,38)(H,28,32,33)(H,29,30,36)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 5.40n/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
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