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Compile Data Set for Download or QSAR

Found 9 hits of ic50 for UniProtKB: E2QDN0   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Thymidylate synthase


(Escherichia coli)		BDBM50350770
PNG
(CHEMBL1738741)
Show SMILES Nc1nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C23H21N5O6S/c24-23-27-20(32)18-17-12(2-1-3-15(17)35-21(18)28-23)10-25-13-6-4-11(5-7-13)19(31)26-14(22(33)34)8-9-16(29)30/h1-7,14,25H,8-10H2,(H,26,31)(H,29,30)(H,33,34)(H3,24,27,28,32)/t14-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		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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n/an/a 23n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		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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n/an/a 48n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		BDBM50350771
PNG
(CHEMBL1738740)
Show SMILES Nc1nc2sc3cccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)c3c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H21N5O6S/c25-24-27-20(32)19-18-11(2-1-3-16(18)36-21(19)28-24)9-26-13-4-5-14-12(8-13)10-29(22(14)33)15(23(34)35)6-7-17(30)31/h1-5,8,15,26H,6-7,9-10H2,(H,30,31)(H,34,35)(H3,25,27,28,32)/t15-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		BDBM18797
PNG
((2S)-2-{[4-({2-amino-6-methyl-4-oxo-3H,4H,7H-pyrro...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C19H19N5O6S/c1-8-14(13-15(21-8)23-19(20)24-17(13)28)31-10-4-2-9(3-5-10)16(27)22-11(18(29)30)6-7-12(25)26/h2-5,11H,6-7H2,1H3,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t11-/m0/s1
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n/an/a 210n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		BDBM50350768
PNG
(CHEMBL1818548)
Show SMILES Cc1nc2sc3cccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c3c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C24H22N4O6S/c1-12-26-22(32)20-19-14(3-2-4-17(19)35-23(20)27-12)11-25-15-7-5-13(6-8-15)21(31)28-16(24(33)34)9-10-18(29)30/h2-8,16,25H,9-11H2,1H3,(H,28,31)(H,29,30)(H,33,34)(H,26,27,32)/t16-/m0/s1
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n/an/a 820n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		BDBM50350769
PNG
(CHEMBL1818549)
Show SMILES Cc1nc2sc3cccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)c3c2c(=O)[nH]1 |r|
Show InChI InChI=1S/C25H22N4O6S/c1-12-27-22(32)21-20-13(3-2-4-18(20)36-23(21)28-12)10-26-15-5-6-16-14(9-15)11-29(24(16)33)17(25(34)35)7-8-19(30)31/h2-6,9,17,26H,7-8,10-11H2,1H3,(H,30,31)(H,34,35)(H,27,28,32)/t17-/m0/s1
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n/an/a 850n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		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 |r|
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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n/an/a>1.80E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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


(Escherichia coli)		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 |r|
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 7.60E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli TS assessed as oxidation of tetrahydrofolate to dihydrofolate after 2 to 12 mins 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