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Compile Data Set for Download or QSAR

Found 109 hits with Last Name = 'thornton' and Initial = 'tj'   
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
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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0.580n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50028408
PNG
((R)-2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m1/s1
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3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for binding affinity against thymidylate synthase(TS)


J Med Chem 37: 3294-302 (1994)


BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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3.90n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50033900
PNG
((R)-2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-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-/m1/s1
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10n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for binding affinity against thymidylate synthase(TS)


J Med Chem 37: 3294-302 (1994)


BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50006907
PNG
(2-{4-[(4-Oxo-3,4-dihydro-quinazolin-6-ylmethyl)-am...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(NCc2ccc3nc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H20N4O6/c26-18(27)8-7-17(21(30)31)25-19(28)13-2-4-14(5-3-13)22-10-12-1-6-16-15(9-12)20(29)24-11-23-16/h1-6,9,11,17,22H,7-8,10H2,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)
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11n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50017875
PNG
(2-{4-[Ethyl-(4-oxo-3,4-dihydro-quinazolin-6-ylmeth...)
Show SMILES CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H24N4O6/c1-2-27(12-14-3-8-18-17(11-14)22(31)25-13-24-18)16-6-4-15(5-7-16)21(30)26-19(23(32)33)9-10-20(28)29/h3-8,11,13,19H,2,9-10,12H2,1H3,(H,26,30)(H,28,29)(H,32,33)(H,24,25,31)
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58n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037311
PNG
((R)-2-({5-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6...)
Show SMILES CN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H21N5O6S/c1-25(9-10-2-3-12-11(8-10)17(28)24-20(21)23-12)15-6-5-14(32-15)18(29)22-13(19(30)31)4-7-16(26)27/h2-3,5-6,8,13H,4,7,9H2,1H3,(H,22,29)(H,26,27)(H,30,31)(H3,21,23,24,28)/t13-/m1/s1
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60n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Tested for binding affinity against thymidylate synthase(TS)


J Med Chem 37: 3294-302 (1994)


BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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75n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase(DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Rattus norvegicus (rat))
BDBM50011243
PNG
(2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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2.25E+3n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
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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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)


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)


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


(Lactobacillus casei)
BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 2.40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL




J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
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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n/an/a 4.30n/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)


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


(Mus musculus)
BDBM50014498
PNG
((S)-2-(4-(((2-amino-4-oxo-3,4-dihydroquinazolin-6-...)
Show SMILES Nc1nc2ccc(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/C24H22FN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)/t19-/m0/s1
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n/an/a 9n/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)


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


(Mus musculus)
BDBM50037314
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](CC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N5O9/c1-3-12-34(15-17-4-9-21-20(13-17)27(39)31-16(2)30-21)19-7-5-18(6-8-19)26(38)33-22(28(40)41)10-11-24(35)32-23(29(42)43)14-25(36)37/h1,4-9,13,22-23H,10-12,14-15H2,2H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39)/t22-,23-/m1/s1
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n/an/a 10n/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)


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


(Mus musculus)
BDBM50037319
PNG
((R)-4-(Carboxymethyl-carbamoyl)-2-{4-[(2-methyl-4-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCC(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)30-16(2)29-21)19-7-5-18(6-8-19)25(36)31-22(27(38)39)10-11-23(33)28-14-24(34)35/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,28,33)(H,31,36)(H,34,35)(H,38,39)(H,29,30,37)/t22-/m1/s1
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n/an/a 11n/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)


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


(Mus musculus)
BDBM50037308
PNG
((R)-4-(2-Carboxy-ethylcarbamoyl)-2-{4-[(2-methyl-4...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29N5O7/c1-3-14-33(16-18-4-9-22-21(15-18)27(38)31-17(2)30-22)20-7-5-19(6-8-20)26(37)32-23(28(39)40)10-11-24(34)29-13-12-25(35)36/h1,4-9,15,23H,10-14,16H2,2H3,(H,29,34)(H,32,37)(H,35,36)(H,39,40)(H,30,31,38)/t23-/m1/s1
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n/an/a 14n/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)


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


(Mus musculus)
BDBM50037306
PNG
((R)-4-[((R)-Carboxy-phenyl-methyl)-carbamoyl]-2-{4...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@@H](C(O)=O)c3ccccc3)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C33H31N5O7/c1-3-17-38(19-21-9-14-26-25(18-21)31(41)35-20(2)34-26)24-12-10-23(11-13-24)30(40)36-27(32(42)43)15-16-28(39)37-29(33(44)45)22-7-5-4-6-8-22/h1,4-14,18,27,29H,15-17,19H2,2H3,(H,36,40)(H,37,39)(H,42,43)(H,44,45)(H,34,35,41)/t27-,29-/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)


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


(Mus musculus)
BDBM50037305
PNG
((R)-4-(3-Carboxy-propylcarbamoyl)-2-{4-[(2-methyl-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)NCCCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H31N5O7/c1-3-15-34(17-19-6-11-23-22(16-19)28(39)32-18(2)31-23)21-9-7-20(8-10-21)27(38)33-24(29(40)41)12-13-25(35)30-14-4-5-26(36)37/h1,6-11,16,24H,4-5,12-15,17H2,2H3,(H,30,35)(H,33,38)(H,36,37)(H,40,41)(H,31,32,39)/t24-/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)


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


(Mus musculus)
BDBM50037309
PNG
((R)-4-((R)-3-Carbamoyl-1-carboxy-propylcarbamoyl)-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CCC(N)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C30H32N6O8/c1-3-14-36(16-18-4-9-22-21(15-18)28(40)33-17(2)32-22)20-7-5-19(6-8-20)27(39)35-24(30(43)44)11-13-26(38)34-23(29(41)42)10-12-25(31)37/h1,4-9,15,23-24H,10-14,16H2,2H3,(H2,31,37)(H,34,38)(H,35,39)(H,41,42)(H,43,44)(H,32,33,40)/t23-,24-/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)


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


(Mus musculus)
BDBM50037302
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES CCC[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H33N5O7/c1-4-6-24(29(39)40)33-26(36)14-13-25(30(41)42)34-27(37)20-8-10-21(11-9-20)35(15-5-2)17-19-7-12-23-22(16-19)28(38)32-18(3)31-23/h2,7-12,16,24-25H,4,6,13-15,17H2,1,3H3,(H,33,36)(H,34,37)(H,39,40)(H,41,42)(H,31,32,38)/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)


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


(Mus musculus)
BDBM50037315
PNG
((R)-4-((R)-1-Carboxy-propylcarbamoyl)-2-{4-[(2-met...)
Show SMILES CC[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C29H31N5O7/c1-4-14-34(16-18-6-11-23-21(15-18)27(37)31-17(3)30-23)20-9-7-19(8-10-20)26(36)33-24(29(40)41)12-13-25(35)32-22(5-2)28(38)39/h1,6-11,15,22,24H,5,12-14,16H2,2-3H3,(H,32,35)(H,33,36)(H,38,39)(H,40,41)(H,30,31,37)/t22-,24-/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)


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


(Mus musculus)
BDBM50037321
PNG
((R)-4-((R)-1-Carboxy-2-phenyl-ethylcarbamoyl)-2-{4...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](Cc3ccccc3)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H33N5O7/c1-3-17-39(20-23-9-14-27-26(18-23)32(42)36-21(2)35-27)25-12-10-24(11-13-25)31(41)38-28(33(43)44)15-16-30(40)37-29(34(45)46)19-22-7-5-4-6-8-22/h1,4-14,18,28-29H,15-17,19-20H2,2H3,(H,37,40)(H,38,41)(H,43,44)(H,45,46)(H,35,36,42)/t28-,29-/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)


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


(Mus musculus)
BDBM50037307
PNG
((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[(2-meth...)
Show SMILES C[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C28H29N5O7/c1-4-13-33(15-18-5-10-22-21(14-18)26(36)31-17(3)30-22)20-8-6-19(7-9-20)25(35)32-23(28(39)40)11-12-24(34)29-16(2)27(37)38/h1,5-10,14,16,23H,11-13,15H2,2-3H3,(H,29,34)(H,32,35)(H,37,38)(H,39,40)(H,30,31,36)/t16-,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)


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


(Mus musculus)
BDBM50011751
PNG
(2-{4-[(2-Amino-4-thioxo-3,4-dihydro-quinazolin-6-y...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1
Show InChI InChI=1S/C24H23N5O5S/c1-2-11-29(13-14-3-8-18-17(12-14)22(35)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(33)34)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,33,34)(H3,25,27,28,35)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


BindingDB Entry DOI: 10.7270/Q2XW4HRJ
More data for this
Ligand-Target Pair
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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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)


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


(Mus musculus)
BDBM18771
PNG
((2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydroquinazolin-...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t19-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50008294
PNG
(2-(4-(((2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)m...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H23N5O6/c1-2-11-29(13-14-3-8-18-17(12-14)22(33)28-24(25)27-18)16-6-4-15(5-7-16)21(32)26-19(23(34)35)9-10-20(30)31/h1,3-8,12,19H,9-11,13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037310
PNG
((R)-2-((R)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES CC(C)[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H33N5O7/c1-5-14-35(16-19-6-11-23-22(15-19)28(38)32-18(4)31-23)21-9-7-20(8-10-21)27(37)33-24(29(39)40)12-13-25(36)34-26(17(2)3)30(41)42/h1,6-11,15,17,24,26H,12-14,16H2,2-4H3,(H,33,37)(H,34,36)(H,39,40)(H,41,42)(H,31,32,38)/t24-,26-/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)


BindingDB Entry DOI: 10.7270/Q2QV3N50
More data for this
Ligand-Target Pair
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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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


(Mus musculus)
BDBM50037320
PNG
((R)-4-((R)-1-Carboxy-2-hydroxy-ethylcarbamoyl)-2-{...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@H](CCC(=O)N[C@H](CO)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C28H29N5O8/c1-3-12-33(14-17-4-9-21-20(13-17)26(37)30-16(2)29-21)19-7-5-18(6-8-19)25(36)32-22(27(38)39)10-11-24(35)31-23(15-34)28(40)41/h1,4-9,13,22-23,34H,10-12,14-15H2,2H3,(H,31,35)(H,32,36)(H,38,39)(H,40,41)(H,29,30,37)/t22-,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)


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


(Mus musculus)
BDBM50368894
PNG
(CHEMBL1790836)
Show SMILES CC[C@@H](C)[C@@H](NC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O)C(O)=O
Show InChI InChI=1S/C31H35N5O7/c1-5-15-36(17-20-7-12-24-23(16-20)29(39)33-19(4)32-24)22-10-8-21(9-11-22)28(38)34-25(30(40)41)13-14-26(37)35-27(31(42)43)18(3)6-2/h1,7-12,16,18,25,27H,6,13-15,17H2,2-4H3,(H,34,38)(H,35,37)(H,40,41)(H,42,43)(H,32,33,39)/t18-,25-,27-/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)


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


(Mus musculus)
BDBM50014496
PNG
((S)-2-(2-fluoro-4-(((2-methoxy-4-oxo-3,4-dihydroqu...)
Show SMILES COc1nc2ccc(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/C25H23FN4O7/c1-3-10-30(13-14-4-7-19-17(11-14)23(34)29-25(28-19)37-2)15-5-6-16(18(26)12-15)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H,28,29,34)/t20-/m0/s1
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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)


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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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of thymidylate synthase from L1210 cells


J Med Chem 35: 2321-7 (1992)


BindingDB Entry DOI: 10.7270/Q2XW4HRJ
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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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


(Mus musculus)
BDBM50037322
PNG
((R)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[ethyl-(...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)N[C@H](CCC(=O)N[C@H](C)C(O)=O)C(O)=O
Show InChI InChI=1S/C27H31N5O7/c1-4-32(14-17-5-10-21-20(13-17)25(35)30-16(3)29-21)19-8-6-18(7-9-19)24(34)31-22(27(38)39)11-12-23(33)28-15(2)26(36)37/h5-10,13,15,22H,4,11-12,14H2,1-3H3,(H,28,33)(H,31,34)(H,36,37)(H,38,39)(H,29,30,35)/t15-,22-/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)


BindingDB Entry DOI: 10.7270/Q2QV3N50
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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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)


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


(Mus musculus)
BDBM50011752
PNG
(2-{4-[(2-Methyl-4-thioxo-3,4-dihydro-quinazolin-6-...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=S)[nH]1
Show InChI InChI=1S/C25H24N4O5S/c1-3-12-29(14-16-4-9-20-19(13-16)24(35)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(33)34)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,33,34)(H,26,27,35)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Growth inhibition of thymidylate synthase(TS) in L1210 cells


J Med Chem 34: 978-84 (1991)


BindingDB Entry DOI: 10.7270/Q2VD6XDB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50014494
PNG
((S)-2-(2-fluoro-4-(((4-oxo-3,4-dihydroquinazolin-6...)
Show SMILES OC(=O)CC[C@H](NC(=O)c1ccc(cc1F)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H21FN4O6/c1-2-9-29(12-14-3-6-19-17(10-14)22(32)27-13-26-19)15-4-5-16(18(25)11-15)23(33)28-20(24(34)35)7-8-21(30)31/h1,3-6,10-11,13,20H,7-9,12H2,(H,28,33)(H,30,31)(H,34,35)(H,26,27,32)/t20-/m0/s1
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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)


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


(Mus musculus)
BDBM50014497
PNG
((S)-2-(2-fluoro-4-(((2-(hydroxymethyl)-4-oxo-3,4-d...)
Show SMILES OCc1nc2ccc(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/C25H23FN4O7/c1-2-9-30(12-14-3-6-19-17(10-14)24(35)29-21(13-31)27-19)15-4-5-16(18(26)11-15)23(34)28-20(25(36)37)7-8-22(32)33/h1,3-6,10-11,20,31H,7-9,12-13H2,(H,28,34)(H,32,33)(H,36,37)(H,27,29,35)/t20-/m0/s1
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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)


BindingDB Entry DOI: 10.7270/Q2V40T5X
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50017876
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C23H25N5O6/c1-2-28(12-13-3-8-17-16(11-13)21(32)27-23(24)26-17)15-6-4-14(5-7-15)20(31)25-18(22(33)34)9-10-19(29)30/h3-8,11,18H,2,9-10,12H2,1H3,(H,25,31)(H,29,30)(H,33,34)(H3,24,26,27,32)
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Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 microM


J Med Chem 32: 847-52 (1989)


BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50037317
PNG
((R)-4-Methylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-di...)
Show SMILES CNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C26H27N5O5/c1-4-13-31(15-17-5-10-21-20(14-17)25(34)29-16(2)28-21)19-8-6-18(7-9-19)24(33)30-22(26(35)36)11-12-23(32)27-3/h1,5-10,14,22H,11-13,15H2,2-3H3,(H,27,32)(H,30,33)(H,35,36)(H,28,29,34)/t22-/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)


BindingDB Entry DOI: 10.7270/Q2QV3N50
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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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


(Mus musculus)
BDBM50014495
PNG
((S)-2-(4-(((2-methoxy-4-oxo-3,4-dihydroquinazolin-...)
Show SMILES COc1nc2ccc(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/c1-3-12-29(14-15-4-9-19-18(13-15)23(33)28-25(27-19)36-2)17-7-5-16(6-8-17)22(32)26-20(24(34)35)10-11-21(30)31/h1,4-9,13,20H,10-12,14H2,2H3,(H,26,32)(H,30,31)(H,34,35)(H,27,28,33)/t20-/m0/s1
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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)


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


(Mus musculus)
BDBM50037312
PNG
((R)-4-Ethylcarbamoyl-2-{4-[(2-methyl-4-oxo-3,4-dih...)
Show SMILES CCNC(=O)CC[C@@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(C)[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C27H29N5O5/c1-4-14-32(16-18-6-11-22-21(15-18)26(35)30-17(3)29-22)20-9-7-19(8-10-20)25(34)31-23(27(36)37)12-13-24(33)28-5-2/h1,6-11,15,23H,5,12-14,16H2,2-3H3,(H,28,33)(H,31,34)(H,36,37)(H,29,30,35)/t23-/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)


BindingDB Entry DOI: 10.7270/Q2QV3N50
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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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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ICI Pharmaceuticals

Curated by ChEMBL


Assay Description
Inhibition of partially purified thymidylate synthase (TS)


J Med Chem 33: 3072-8 (1990)


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