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Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with Target = 'Thymidylate synthase' AND taxid = 10116   
Target
(Institution)
LigandTarget
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


(Rattus norvegicus)
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
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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n/an/a 360n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isolated rat thymidylate synthase


J Med Chem 43: 3837-51 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
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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n/an/a 360n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat Thymidylate synthase (TS)


J Med Chem 43: 3125-33 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
BDBM18795
PNG
((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)
Show SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isolated rat thymidylate synthase


J Med Chem 43: 3837-51 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
BDBM50092651
PNG
((S)-2-{4-[2-(2-Amino-4-methyl-7H-pyrrolo[2,3-d]pyr...)
Show SMILES Cc1nc(N)nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12
Show InChI InChI=1S/C21H23N5O5/c1-11-17-14(10-23-18(17)26-21(22)24-11)7-4-12-2-5-13(6-3-12)19(29)25-15(20(30)31)8-9-16(27)28/h2-3,5-6,10,15H,4,7-9H2,1H3,(H,25,29)(H,27,28)(H,30,31)(H3,22,23,24,26)/t15-/m0/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isolated rat thymidylate synthase


J Med Chem 43: 3837-51 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
BDBM50092652
PNG
(2-{4-[2-(2-Amino-7-benzyl-4-methyl-7H-pyrrolo[2,3-...)
Show SMILES Cc1nc(N)nc2n(Cc3ccccc3)cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c12
Show InChI InChI=1S/C28H29N5O5/c1-17-24-21(16-33(25(24)32-28(29)30-17)15-19-5-3-2-4-6-19)12-9-18-7-10-20(11-8-18)26(36)31-22(27(37)38)13-14-23(34)35/h2-8,10-11,16,22H,9,12-15H2,1H3,(H,31,36)(H,34,35)(H,37,38)(H2,29,30,32)/t22-/m0/s1
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n/an/a>1.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isolated rat thymidylate synthase


J Med Chem 43: 3837-51 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
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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n/an/a 2.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against isolated rat thymidylate synthase


J Med Chem 43: 3837-51 (2000)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thymidylate synthase


(Rattus norvegicus)
BDBM50369577
PNG
(CHEMBL1237205 | CHEMBL2092925)
Show SMILES C\C(=C/c1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H21N5O6/c1-10(8-13-9-32-19-16(13)17(22)25-21(23)26-19)11-2-4-12(5-3-11)18(29)24-14(20(30)31)6-7-15(27)28/h2-5,8-9,14H,6-7H2,1H3,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/b10-8+/t14-/m0/s1
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n/an/a>3.60E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat Thymidylate synthase (TS)


J Med Chem 43: 3125-33 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
BDBM50369577
PNG
(CHEMBL1237205 | CHEMBL2092925)
Show SMILES C\C(=C/c1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H21N5O6/c1-10(8-13-9-32-19-16(13)17(22)25-21(23)26-19)11-2-4-12(5-3-11)18(29)24-14(20(30)31)6-7-15(27)28/h2-5,8-9,14H,6-7H2,1H3,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/b10-8+/t14-/m0/s1
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n/an/a>3.60E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat Thymidylate synthase (TS)


J Med Chem 43: 3125-33 (2000)

More data for this
Ligand-Target Pair
Thymidylate synthase


(Rattus norvegicus)
BDBM50091147
PNG
(2-{4-[2-(2,4-Diamino-furo[2,3-d]pyrimidin-5-yl)-1-...)
Show SMILES CC(Cc1coc2nc(N)nc(N)c12)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H23N5O6/c1-10(8-13-9-32-19-16(13)17(22)25-21(23)26-19)11-2-4-12(5-3-11)18(29)24-14(20(30)31)6-7-15(27)28/h2-5,9-10,14H,6-8H2,1H3,(H,24,29)(H,27,28)(H,30,31)(H4,22,23,25,26)/t10?,14-/m0/s1
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n/an/a>3.60E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against rat Thymidylate synthase (TS)


J Med Chem 43: 3125-33 (2000)

More data for this
Ligand-Target Pair