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Compile Data Set for Download or QSAR

Found 2571 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase'   
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 (TS)


(Lactobacillus casei)
BDBM50022238
PNG
((R)-5-Fluoro-1-((4S,5R)-4-hydroxy-5-methylphosphat...)
Show SMILES O[C@H]1C[C@@H](O[C@@H]1COP(O)(O)=O)n1cc(F)c(=O)[nH]c1=O
Show InChI InChI=1S/C9H12FN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1
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0.00100n/an/a 0n/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity to amethopterin-resistant Lactobacillus casei thymidylate synthetase in presence of cofactor permitting covalent bond formation


J Med Chem 20: 1469-73 (1977)


Article DOI: 10.1021/jm00221a021
BindingDB Entry DOI: 10.7270/Q2P55Q1K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM50405732
PNG
(CHEMBL290277)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C39H44N8O15/c1-2-17-47(19-20-3-8-24-23(18-20)34(54)46-39(40)45-24)22-6-4-21(5-7-22)33(53)44-28(38(61)62)11-15-31(50)42-26(36(57)58)9-13-29(48)41-25(35(55)56)10-14-30(49)43-27(37(59)60)12-16-32(51)52/h1,3-8,18,25-28H,9-17,19H2,(H,41,48)(H,42,50)(H,43,49)(H,44,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H3,40,45,46,54)
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0.0410n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50405733
PNG
(CHEMBL406575)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C44H51N9O18/c1-2-19-53(21-22-3-8-26-25(20-22)38(61)52-44(45)51-26)24-6-4-23(5-7-24)37(60)50-31(43(70)71)12-17-35(57)48-29(41(66)67)10-15-33(55)46-27(39(62)63)9-14-32(54)47-28(40(64)65)11-16-34(56)49-30(42(68)69)13-18-36(58)59/h1,3-8,20,27-31H,9-19,21H2,(H,46,55)(H,47,54)(H,48,57)(H,49,56)(H,50,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H3,45,51,52,61)
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0.0420n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50405731
PNG
(CHEMBL295708)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H37N7O12/c1-2-15-41(17-18-3-8-22-21(16-18)30(47)40-34(35)39-22)20-6-4-19(5-7-20)29(46)38-25(33(52)53)10-13-27(43)36-23(31(48)49)9-12-26(42)37-24(32(50)51)11-14-28(44)45/h1,3-8,16,23-25H,9-15,17H2,(H,36,43)(H,37,42)(H,38,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H3,35,39,40,47)
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0.0720n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50040857
PNG
((S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-ben...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c4)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C26H23FN4O6/c1-13-29-20-7-4-15-3-2-14(10-18(15)23(20)25(35)30-13)12-28-16-5-6-17(19(27)11-16)24(34)31-21(26(36)37)8-9-22(32)33/h2-7,10-11,21,28H,8-9,12H2,1H3,(H,31,34)(H,32,33)(H,36,37)(H,29,30,35)/t21-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50040861
PNG
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50040861
PNG
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
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0.0900n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of TS by spectrophotometry


Bioorg Med Chem 19: 3585-94 (2011)


Article DOI: 10.1016/j.bmc.2011.03.067
BindingDB Entry DOI: 10.7270/Q22V2GGP
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161776
PNG
((S)-2-(5-Benzyloxycarbonylamino-naphthalene-1-sulf...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3c(NC(=O)OCc4ccccc4)cccc23)C(O)=O)cc1
Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-17-7-15-32-30(35)13-9-19-37(32)53(48,49)51-28-22-20-26(21-23-28)24-34(38(43)44)41-52(46,47)36-18-8-12-29-31(36)14-6-16-33(29)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
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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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


(Homo sapiens (human))
BDBM50046660
PNG
(2-[4-(2-Amino-6-methyl-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H20N4O6S/c1-10-2-7-13-16(19(29)25-21(22)24-13)17(10)32-12-5-3-11(4-6-12)18(28)23-14(20(30)31)8-9-15(26)27/h2-7,14H,8-9H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H3,22,24,25,29)/t14-/m1/s1
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0.124n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics


J Med Chem 36: 733-46 (1993)


Article DOI: 10.1021/jm00058a010
BindingDB Entry DOI: 10.7270/Q2HM57JF
More data for this
Ligand-Target Pair
Thymidylate synthase (TS)


(Leishmania major)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.129n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Leishmania major


J Med Chem 30: 1218-24 (1987)

Checked by Author
Article DOI: 10.1021/jm00390a017
BindingDB Entry DOI: 10.7270/Q21V5FJ0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403879
PNG
(CHEMBL320217)
Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26+/m1/s1
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0.170n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088159
PNG
(4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088159
PNG
(4-[3-Carboxy-1-(1H-tetrazol-5-yl)-propylcarbamoyl]...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)c4nnn[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N9O7/c1-3-14-41(26-11-6-19-15-25-22(16-21(19)26)31(46)34-17(2)33-25)20-7-4-18(5-8-20)30(45)36-24(32(47)48)9-12-27(42)35-23(10-13-28(43)44)29-37-39-40-38-29/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,42)(H,36,45)(H,43,44)(H,47,48)(H,33,34,46)(H,37,38,39,40)/t23-,24+,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408128
PNG
(CHEMBL30179)
Show SMILES Cc1nc2cc(C)c(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(CC#C)[C@@H](CCC(O)=O)C(O)=O)c(F)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C34H34FN5O9/c1-5-13-39(18-21-16-24-27(15-19(21)3)36-20(4)37-32(24)46)22-7-8-23(25(35)17-22)31(45)38-26(9-11-29(41)42)33(47)40(14-6-2)28(34(48)49)10-12-30(43)44/h1-2,7-8,15-17,26,28H,9-14,18H2,3-4H3,(H,38,45)(H,41,42)(H,43,44)(H,48,49)(H,36,37,46)/t26-,28-/m0/s1
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0.210n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50405730
PNG
(CHEMBL295681)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C29H30N6O9/c1-2-13-35(15-16-3-8-20-19(14-16)26(40)34-29(30)33-20)18-6-4-17(5-7-18)25(39)32-22(28(43)44)9-11-23(36)31-21(27(41)42)10-12-24(37)38/h1,3-8,14,21-22H,9-13,15H2,(H,31,36)(H,32,39)(H,37,38)(H,41,42)(H,43,44)(H3,30,33,34,40)
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0.224n/an/an/an/an/an/an/an/a



Pedagogical University

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of human (WI-L2) thymidylate synthase


J Med Chem 32: 160-5 (1989)


Article DOI: 10.1021/jm00121a029
BindingDB Entry DOI: 10.7270/Q2RR20FM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088168
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@@H](CCc4nnnn4CC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C34H35N9O9/c1-3-14-42(27-11-6-20-15-26-23(16-22(20)27)32(48)36-18(2)35-26)21-7-4-19(5-8-21)31(47)38-25(34(51)52)10-13-29(44)37-24(33(49)50)9-12-28-39-40-41-43(28)17-30(45)46/h1,4-5,7-8,15-16,24-25,27H,6,9-14,17H2,2H3,(H,37,44)(H,38,47)(H,45,46)(H,49,50)(H,51,52)(H,35,36,48)/t24-,25-,27?/m0/s1
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0.260n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406713
PNG
(CHEMBL1202139)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C40H45N7O15/c1-3-18-47(20-22-4-9-26-25(19-22)36(54)42-21(2)41-26)24-7-5-23(6-8-24)35(53)46-30(40(61)62)12-16-33(50)44-28(38(57)58)10-14-31(48)43-27(37(55)56)11-15-32(49)45-29(39(59)60)13-17-34(51)52/h1,4-9,19,27-30H,10-18,20H2,2H3,(H,43,48)(H,44,50)(H,45,49)(H,46,53)(H,51,52)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,41,42,54)/t27-,28-,29-,30-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Escherichia coli)
BDBM50161777
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Escherichia coli


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50161775
PNG
((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Escherichia coli


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161777
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(ccc23)[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C31H27N3O9S2/c1-33(2)28-9-4-8-26-25(28)7-5-11-30(26)45(41,42)43-23-15-12-20(13-16-23)18-27(31(35)36)32-44(39,40)29-10-3-6-21-19-22(34(37)38)14-17-24(21)29/h3-17,19,27,32H,18H2,1-2H3,(H,35,36)/t27-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50403876
PNG
(CHEMBL323098)
Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26+/m1/s1
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0.330n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408130
PNG
(CHEMBL35926)
Show SMILES CCN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C33H36FN5O9/c1-5-13-38(17-20-15-23-26(14-18(20)3)35-19(4)36-31(23)45)21-7-8-22(24(34)16-21)30(44)37-25(9-11-28(40)41)32(46)39(6-2)27(33(47)48)10-12-29(42)43/h1,7-8,14-16,25,27H,6,9-13,17H2,2-4H3,(H,37,44)(H,40,41)(H,42,43)(H,47,48)(H,35,36,45)/t25-,27-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406714
PNG
(CHEMBL264807)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C45H52N8O18/c1-3-20-53(22-24-4-9-28-27(21-24)40(61)47-23(2)46-28)26-7-5-25(6-8-26)39(60)52-33(45(70)71)13-18-37(57)50-31(43(66)67)11-16-35(55)48-29(41(62)63)10-15-34(54)49-30(42(64)65)12-17-36(56)51-32(44(68)69)14-19-38(58)59/h1,4-9,21,29-33H,10-20,22H2,2H3,(H,48,55)(H,49,54)(H,50,57)(H,51,56)(H,52,60)(H,58,59)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,46,47,61)/t29-,30-,31-,32-,33-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Mus musculus)
BDBM50406717
PNG
(CHEMBL1202137)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C35H38N6O12/c1-3-16-41(18-20-4-9-24-23(17-20)32(47)37-19(2)36-24)22-7-5-21(6-8-22)31(46)40-27(35(52)53)11-14-29(43)38-25(33(48)49)10-13-28(42)39-26(34(50)51)12-15-30(44)45/h1,4-9,17,25-27H,10-16,18H2,2H3,(H,38,43)(H,39,42)(H,40,46)(H,44,45)(H,48,49)(H,50,51)(H,52,53)(H,36,37,47)/t25-,26-,27-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Mus musculus)
BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
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0.420n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088161
PNG
(2-(4-Carboxy-4-{4-[(2-methyl-4-oxo-4,6,7,8-tetrahy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C32H33N5O9/c1-3-14-37(26-11-6-19-15-25-22(16-21(19)26)30(42)34-17(2)33-25)20-7-4-18(5-8-20)29(41)36-24(32(45)46)9-12-27(38)35-23(31(43)44)10-13-28(39)40/h1,4-5,7-8,15-16,23-24,26H,6,9-14H2,2H3,(H,35,38)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H,33,34,42)/t23-,24+,26?/m1/s1
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0.420n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50040865
PNG
((S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C26H24N4O6/c1-14-28-20-9-6-16-3-2-15(12-19(16)23(20)25(34)29-14)13-27-18-7-4-17(5-8-18)24(33)30-21(26(35)36)10-11-22(31)32/h2-9,12,21,27H,10-11,13H2,1H3,(H,30,33)(H,31,32)(H,35,36)(H,28,29,34)/t21-/m0/s1
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0.440n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161775
PNG
((S)-2-(6-Amino-naphthalene-1-sulfonylamino)-3-[4-(...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cccc3cc(N)ccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H29N3O7S2/c1-34(2)28-9-4-8-26-25(28)7-5-11-30(26)43(39,40)41-23-15-12-20(13-16-23)18-27(31(35)36)33-42(37,38)29-10-3-6-21-19-22(32)14-17-24(21)29/h3-17,19,27,33H,18,32H2,1-2H3,(H,35,36)/t27-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50406721
PNG
(CHEMBL171226)
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-/m0/s1
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0.590n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Mus musculus)
BDBM50406716
PNG
(CHEMBL1202138)
Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C39H43N7O15/c1-2-17-46(19-21-3-8-25-24(18-21)35(53)41-20-40-25)23-6-4-22(5-7-23)34(52)45-29(39(60)61)11-15-32(49)43-27(37(56)57)9-13-30(47)42-26(36(54)55)10-14-31(48)44-28(38(58)59)12-16-33(50)51/h1,3-8,18,20,26-29H,9-17,19H2,(H,42,47)(H,43,49)(H,44,48)(H,45,52)(H,50,51)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,40,41,53)/t26-,27-,28-,29-/m0/s1
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0.630n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Mus musculus)
BDBM50403877
PNG
(CHEMBL103105)
Show SMILES Cc1nc2cc3CC[C@H](N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25-/m0/s1
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0.710n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088164
PNG
((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1
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0.780n/an/an/an/an/an/an/an/a



CRC Laboratory

Curated by ChEMBL


Assay Description
Tested for inhibitory activity against thymidylate synthase of L1210 cells


Bioorg Med Chem Lett 11: 3015-7 (2001)


Article DOI: 10.1016/s0960-894x(01)00612-6
BindingDB Entry DOI: 10.7270/Q2NK3G7F
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50088164
PNG
((S)-2-{4-[(2-Methyl-4-oxo-4,6,7,8-tetrahydro-3H-cy...)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCCS(=O)(=O)c4nnc[nH]4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H29N7O6S/c1-3-12-36(25-11-8-19-14-24-22(15-21(19)25)27(38)33-17(2)32-24)20-9-6-18(7-10-20)26(37)34-23(28(39)40)5-4-13-43(41,42)29-30-16-31-35-29/h1,6-7,9-10,14-16,23,25H,4-5,8,11-13H2,2H3,(H,34,37)(H,39,40)(H,30,31,35)(H,32,33,38)/t23-,25?/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408876
PNG
(CHEMBL434602)
Show SMILES CN([C@H](CCC(O)=O)C(O)=O)C(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O
Show InChI InChI=1S/C33H35N5O9/c1-4-15-38(26-11-7-20-16-25-23(17-22(20)26)31(43)35-18(2)34-25)21-8-5-19(6-9-21)30(42)36-24(32(44)45)10-13-28(39)37(3)27(33(46)47)12-14-29(40)41/h1,5-6,8-9,16-17,24,26-27H,7,10-15H2,2-3H3,(H,36,42)(H,40,41)(H,44,45)(H,46,47)(H,34,35,43)/t24-,26?,27+/m0/s1
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0.780n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
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)
BDBM50406718
PNG
(CHEMBL1202140)
Show SMILES OC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O)C(O)=O)C(O)=O
Show InChI InChI=1S/C34H36N6O12/c1-2-15-40(17-19-3-8-23-22(16-19)31(46)36-18-35-23)21-6-4-20(5-7-21)30(45)39-26(34(51)52)10-13-28(42)37-24(32(47)48)9-12-27(41)38-25(33(49)50)11-14-29(43)44/h1,3-8,16,18,24-26H,9-15,17H2,(H,37,42)(H,38,41)(H,39,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H,35,36,46)/t24-,25-,26-/m0/s1
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0.970n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Mus musculus)
BDBM50406719
PNG
(CHEMBL436448)
Show SMILES Cc1cc(Cl)c2cc(CN(CC#C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)c(F)c3)ccc2n1
Show InChI InChI=1S/C36H37ClFN5O11/c1-3-14-43(18-20-4-7-26-23(16-20)24(37)15-19(2)39-26)21-5-6-22(25(38)17-21)33(48)42-29(36(53)54)9-12-31(45)40-27(34(49)50)8-11-30(44)41-28(35(51)52)10-13-32(46)47/h1,4-7,15-17,27-29H,8-14,18H2,2H3,(H,40,45)(H,41,44)(H,42,48)(H,46,47)(H,49,50)(H,51,52)(H,53,54)/t27-,28-,29-/m0/s1
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1n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Mus musculus)
BDBM50408872
PNG
(CHEMBL58548)
Show SMILES C[C@@H](NC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)C1CCc2cc3nc(C)[nH]c(=O)c3cc12)C(O)=O)C(O)=O
Show InChI InChI=1S/C30H31N5O7/c1-4-13-35(25-11-7-19-14-24-22(15-21(19)25)28(38)33-17(3)32-24)20-8-5-18(6-9-20)27(37)34-23(30(41)42)10-12-26(36)31-16(2)29(39)40/h1,5-6,8-9,14-16,23,25H,7,10-13H2,2-3H3,(H,31,36)(H,34,37)(H,39,40)(H,41,42)(H,32,33,38)/t16-,23+,25?/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50040860
PNG
((S)-2-({5-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]qui...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc(s4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C24H22N4O6S/c1-12-26-16-5-4-14-3-2-13(10-15(14)21(16)23(32)27-12)11-25-19-8-7-18(35-19)22(31)28-17(24(33)34)6-9-20(29)30/h2-5,7-8,10,17,25H,6,9,11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/t17-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Thymidylate synthase


(Mus musculus)
BDBM50408122
PNG
(CHEMBL37106)
Show SMILES CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
Show InChI InChI=1S/C32H34FN5O9/c1-5-12-38(16-19-14-22-25(13-17(19)2)34-18(3)35-30(22)44)20-6-7-21(23(33)15-20)29(43)36-24(8-10-27(39)40)31(45)37(4)26(32(46)47)9-11-28(41)42/h1,6-7,13-15,24,26H,8-12,16H2,2-4H3,(H,36,43)(H,39,40)(H,41,42)(H,46,47)(H,34,35,44)/t24-,26-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells


J Med Chem 40: 1495-510 (1997)


Article DOI: 10.1021/jm960878u
BindingDB Entry DOI: 10.7270/Q2862HP3
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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1.11n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


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


J Med Chem 35: 859-66 (1992)


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


(Homo sapiens (human))
BDBM50040863
PNG
((S)-2-{4-[(3-Amino-1-oxo-1,2-dihydro-benzo[f]quina...)
Show SMILES Nc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C25H23N5O6/c26-25-29-18-8-5-14-2-1-13(11-17(14)21(18)23(34)30-25)12-27-16-6-3-15(4-7-16)22(33)28-19(24(35)36)9-10-20(31)32/h1-8,11,19,27H,9-10,12H2,(H,28,33)(H,31,32)(H,35,36)(H3,26,29,30,34)/t19-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli.


J Med Chem 37: 838-44 (1994)


Article DOI: 10.1021/jm00032a019
BindingDB Entry DOI: 10.7270/Q2VM4B98
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



Institute of Theoretical Studies gGmbH

Curated by ChEMBL


Assay Description
Inhibition of thymidin synthase


J Med Chem 53: 6539-49 (2010)


Article DOI: 10.1021/jm901869w
BindingDB Entry DOI: 10.7270/Q24J0F9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Homo sapiens (human))
BDBM50046665
PNG
(2-[4-(2,6-Dimethyl-4-oxo-3,4-dihydro-quinazolin-5-...)
Show SMILES Cc1nc2ccc(C)c(Sc3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C22H21N3O6S/c1-11-3-8-15-18(21(29)24-12(2)23-15)19(11)32-14-6-4-13(5-7-14)20(28)25-16(22(30)31)9-10-17(26)27/h3-8,16H,9-10H2,1-2H3,(H,25,28)(H,26,27)(H,30,31)(H,23,24,29)/t16-/m1/s1
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1.31n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Compound was tested for TS activity against human Thymidylate synthase by tight binding kinetics


J Med Chem 36: 733-46 (1993)


Article DOI: 10.1021/jm00058a010
BindingDB Entry DOI: 10.7270/Q2HM57JF
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)
BDBM50161780
PNG
((S)-2-(4-Benzyloxycarbonylamino-naphthalene-1-sulf...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-16-8-15-32-30(35)14-9-17-37(32)53(48,49)51-28-20-18-26(19-21-28)24-34(38(43)44)41-52(46,47)36-23-22-33(29-12-6-7-13-31(29)36)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Escherichia coli


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50161778
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc3nnoc3c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H26N4O8S2/c1-35(2)27-11-5-10-22-21(27)9-6-12-28(22)45(40,41)43-20-15-13-19(14-16-20)17-26(31(36)37)33-44(38,39)29-18-25-30(42-34-32-25)24-8-4-3-7-23(24)29/h3-16,18,26,33H,17H2,1-2H3,(H,36,37)/t26-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against human thymidylate synthase


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161778
PNG
((S)-3-[4-(5-Dimethylamino-naphthalene-1-sulfonylox...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2cc3nnoc3c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C31H26N4O8S2/c1-35(2)27-11-5-10-22-21(27)9-6-12-28(22)45(40,41)43-20-15-13-19(14-16-20)17-26(31(36)37)33-44(38,39)29-18-25-30(42-34-32-25)24-8-4-3-7-23(24)29/h3-16,18,26,33H,17H2,1-2H3,(H,36,37)/t26-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50161780
PNG
((S)-2-(4-Benzyloxycarbonylamino-naphthalene-1-sulf...)
Show SMILES CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1ccc(C[C@H](NS(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)c3ccccc23)C(O)=O)cc1
Show InChI InChI=1S/C39H35N3O9S2/c1-42(2)35-16-8-15-32-30(35)14-9-17-37(32)53(48,49)51-28-20-18-26(19-21-28)24-34(38(43)44)41-52(46,47)36-23-22-33(29-12-6-7-13-31(29)36)40-39(45)50-25-27-10-4-3-5-11-27/h3-23,34,41H,24-25H2,1-2H3,(H,40,45)(H,43,44)/t34-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Università degli Studi di Modena e Reggio Emilia

Curated by ChEMBL


Assay Description
Inhibitory constant against thymidylate synthase from Lactobacillus casei


J Med Chem 48: 913-6 (2005)


Article DOI: 10.1021/jm0491445
BindingDB Entry DOI: 10.7270/Q20R9NXK
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)
BDBM50408871
PNG
(CHEMBL60700)
Show SMILES Cc1nc2cc3CCC(N(CC#C)c4ccc(cc4)C(=O)N[C@@H](CCc4nnn(CC(O)=O)n4)C(O)=O)c3cc2c(=O)[nH]1
Show InChI InChI=1S/C29H28N8O6/c1-3-12-36(24-10-6-18-13-23-21(14-20(18)24)28(41)31-16(2)30-23)19-7-4-17(5-8-19)27(40)32-22(29(42)43)9-11-25-33-35-37(34-25)15-26(38)39/h1,4-5,7-8,13-14,22,24H,6,9-12,15H2,2H3,(H,32,40)(H,38,39)(H,42,43)(H,30,31,41)/t22-,24?/m0/s1
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1.70n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity against thymidylate synthase from L1210 mouse leukemia cells


J Med Chem 43: 1910-26 (2000)


Article DOI: 10.1021/jm991119p
BindingDB Entry DOI: 10.7270/Q2KP81DM
More data for this
Ligand-Target Pair
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