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Compile Data Set for Download or QSAR

Found 22 hits Enz. Inhib. hit(s) with all data for entry = 50006443   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thymidylate synthase


(Mus musculus)
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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0.120n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound against L1210 Thymidylate synthase.


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)
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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0.920n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity of the compound against L1210 Thymidylate synthase.


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)
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)
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)
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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n/an/a 1.90n/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)
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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n/an/a 1.90n/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)
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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n/an/a 2n/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)
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)
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)
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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n/an/a 4.20n/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)
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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n/an/a 4.60n/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)
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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n/an/a 4.60n/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)
BDBM50049158
PNG
((R)-2-((S)-4-Carboxy-4-{2-fluoro-4-[methyl-(2-meth...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)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/C28H30FN5O9/c1-14-30-20-6-3-15(11-18(20)26(39)31-14)13-34(2)16-4-5-17(19(29)12-16)25(38)33-22(28(42)43)7-9-23(35)32-21(27(40)41)8-10-24(36)37/h3-6,11-12,21-22H,7-10,13H2,1-2H3,(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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n/an/a 8.80n/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)
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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n/an/a 10n/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)
BDBM50049161
PNG
((S)-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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n/an/a 12n/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)
BDBM50049160
PNG
((S)-4-((S)-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-/m0/s1
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n/an/a 13n/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)
BDBM50049166
PNG
((R)-2-((S)-4-Carboxy-4-{4-[ethyl-(2-methyl-4-oxo-3...)
Show SMILES CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)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/c1-3-34(15-17-4-9-21-20(14-17)27(39)31-16(2)30-21)19-7-5-18(6-8-19)26(38)33-23(29(42)43)10-12-24(35)32-22(28(40)41)11-13-25(36)37/h4-9,14,22-23H,3,10-13,15H2,1-2H3,(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 17n/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)
BDBM50049173
PNG
((S)-4-((S)-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-/m0/s1
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n/an/a 18n/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)
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 27n/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)
BDBM50049171
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-qui...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)NC(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?/m0/s1
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n/an/a 30n/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)
BDBM50049169
PNG
((R)-2-((S)-4-Carboxy-4-{4-[methyl-(2-methyl-4-oxo-...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)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/C28H31N5O9/c1-15-29-20-8-3-16(13-19(20)26(38)30-15)14-33(2)18-6-4-17(5-7-18)25(37)32-22(28(41)42)9-11-23(34)31-21(27(39)40)10-12-24(35)36/h3-8,13,21-22H,9-12,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)(H,39,40)(H,41,42)(H,29,30,38)/t21-,22+/m1/s1
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n/an/a 34n/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)
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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n/an/a 37n/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