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Compile Data Set for Download or QSAR

Found 65 hits of ic50 data for polymerid = 50000048   
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


(Escherichia coli)		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 19n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50252968
PNG
(CHEMBL522363 | N-{4-[(2-Amino-6-methyl-4-oxo-3,4-d...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)C(=O)N(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C18H16N4O6S2/c1-8-13(12-14(25)20-17(19)21-15(12)29-8)30-10-4-2-9(3-5-10)16(26)22(18(27)28)7-6-11(23)24/h2-5H,6-7H2,1H3,(H,23,24)(H,27,28)(H3,19,20,21,25)
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n/an/a 40n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
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 72n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 47: 6730-9 (2004)


Article DOI: 10.1021/jm040144e
BindingDB Entry DOI: 10.7270/Q23N247N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thymidylate synthase


(Escherichia coli)		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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n/an/a 90n/an/an/an/a7.4n/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthetase at 37 degree C pH 7.4

J Med Chem 48: 5329-36 (2005)


Article DOI: 10.1021/jm058213s
BindingDB Entry DOI: 10.7270/Q2RV0PF5
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 90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 47: 6893-901 (2004)


Article DOI: 10.1021/jm040123k
BindingDB Entry DOI: 10.7270/Q2V40W1Z
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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 270n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 47: 6730-9 (2004)


Article DOI: 10.1021/jm040144e
BindingDB Entry DOI: 10.7270/Q23N247N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50158422
PNG
(CHEMBL388340 | N-[4-[(2-amino-6-methyl-3,4-dihydro...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(F)c1 |r|
Show InChI InChI=1S/C19H18FN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 47: 6730-9 (2004)


Article DOI: 10.1021/jm040144e
BindingDB Entry DOI: 10.7270/Q23N247N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253039
PNG
(2-Amino-6-methyl-5-(pyridin-4-ylsulfanyl)thieno[2,...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccncc1
Show InChI InChI=1S/C12H10N4OS2/c1-6-9(19-7-2-4-14-5-3-7)8-10(17)15-12(13)16-11(8)18-6/h2-5H,1H3,(H3,13,15,16,17)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
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 1.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli thymidylate synthase

J Med Chem 44: 1993-2003 (2001)


BindingDB Entry DOI: 10.7270/Q2CJ8F6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253008
PNG
(2-Amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]thieno...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H10N4O3S2/c1-6-10(9-11(18)15-13(14)16-12(9)21-6)22-8-4-2-7(3-5-8)17(19)20/h2-5H,1H3,(H3,14,15,16,18)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50100249
PNG
(2-{4-[(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]...)
Show SMILES Nc1nc2[nH]cc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C19H20N6O6/c20-19-24-15-14(17(29)25-19)10(8-22-15)7-21-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,8,12,21H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,22,24,25,29)/t12-/m0/s1
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n/an/a>1.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli thymidylate synthase

J Med Chem 44: 1993-2003 (2001)


BindingDB Entry DOI: 10.7270/Q2CJ8F6N
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+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli thymidylate synthase

J Med Chem 44: 1993-2003 (2001)


BindingDB Entry DOI: 10.7270/Q2CJ8F6N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50022390
PNG
(2-{4-[2-(2-Amino-4-hydroxy-5,6,7,8-tetrahydro-pter...)
Show SMILES Nc1nc2NCC(CCNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)Nc2c(=O)[nH]1
Show InChI InChI=1S/C20H25N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,12-13,22,24H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



SRI International

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase of Escherichia coli

J Med Chem 31: 150-3 (1988)


BindingDB Entry DOI: 10.7270/Q2GX4C44
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262761
PNG
(2,4-Diamino-5-isopropyl-6-(2',6'-dichlorophenylsul...)
Show SMILES CC(C)c1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15Cl2N5S/c1-6(2)9-10-12(18)20-15(19)22-13(10)21-14(9)23-11-7(16)4-3-5-8(11)17/h3-6H,1-2H3,(H5,18,19,20,21,22)
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n/an/a>2.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262765
PNG
(2,4-Diamino-5-isopropyl-6-(2',5'-dimethoxyphenylsu...)
Show SMILES COc1ccc(OC)c(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)c1
Show InChI InChI=1S/C17H21N5O2S/c1-8(2)12-13-14(18)20-17(19)22-15(13)21-16(12)25-11-7-9(23-3)5-6-10(11)24-4/h5-8H,1-4H3,(H5,18,19,20,21,22)
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n/an/a>2.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253010
PNG
(2-Amino-5-[(3,4-dichlorophenyl)sulfanyl]-6-methylt...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C13H9Cl2N3OS2/c1-5-10(21-6-2-3-7(14)8(15)4-6)9-11(19)17-13(16)18-12(9)20-5/h2-4H,1H3,(H3,16,17,18,19)
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n/an/a 2.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262766
PNG
(2,4-Diamino-5-isopropyl-6-(3',4'-dimethoxyphenylsu...)
Show SMILES COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1OC
Show InChI InChI=1S/C17H21N5O2S/c1-8(2)12-13-14(18)20-17(19)22-15(13)21-16(12)25-9-5-6-10(23-3)11(7-9)24-4/h5-8H,1-4H3,(H5,18,19,20,21,22)
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n/an/a>2.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262807
PNG
(2,4-Diamino-5-isopropyl-6-(3',4'-dichlorophenylsul...)
Show SMILES CC(C)c1c(Sc2ccc(Cl)c(Cl)c2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15Cl2N5S/c1-6(2)10-11-12(18)20-15(19)22-13(11)21-14(10)23-7-3-4-8(16)9(17)5-7/h3-6H,1-2H3,(H5,18,19,20,21,22)
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n/an/a>2.30E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253038
PNG
(2-Amino-6-methyl-5-(2-naphthylsulfanyl)thieno[2,3-...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc2ccccc2c1
Show InChI InChI=1S/C17H13N3OS2/c1-9-14(13-15(21)19-17(18)20-16(13)22-9)23-12-7-6-10-4-2-3-5-11(10)8-12/h2-8H,1H3,(H3,18,19,20,21)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262806
PNG
(-Diamino-5-isopropyl-6-(2'-naphthylsulfanyl)-7H-py...)
Show SMILES CC(C)c1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-8-7-11-5-3-4-6-12(11)9-13/h3-10H,1-2H3,(H5,20,21,22,23,24)
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n/an/a>2.40E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262764
PNG
(2,4-Diamino-5-isopropyl-6-(4'-methoxyphenylsulfany...)
Show SMILES COc1ccc(Sc2[nH]c3nc(N)nc(N)c3c2C(C)C)cc1
Show InChI InChI=1S/C16H19N5OS/c1-8(2)11-12-13(17)19-16(18)21-14(12)20-15(11)23-10-6-4-9(22-3)5-7-10/h4-8H,1-3H3,(H5,17,18,19,20,21)
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n/an/a>2.50E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262763
PNG
(2,4-Diamino-5-isopropyl-6-(phenylsulfanyl)-7H-pyrr...)
Show SMILES CC(C)c1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C15H17N5S/c1-8(2)10-11-12(16)18-15(17)20-13(11)19-14(10)21-9-6-4-3-5-7-9/h3-8H,1-2H3,(H5,16,17,18,19,20)
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n/an/a>2.70E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50158423
PNG
(CHEMBL224868 | N-[4-[(2-amino-6-mtehyl-3,4-dihydro...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(O)=O)C(O)=O)c(Cl)c1 |r|
Show InChI InChI=1S/C19H18ClN5O6S/c1-7-14(13-15(22-7)24-19(21)25-17(13)29)32-8-2-3-9(10(20)6-8)16(28)23-11(18(30)31)4-5-12(26)27/h2-3,6,11H,4-5H2,1H3,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t11-/m0/s1
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n/an/a 5.10E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 47: 6730-9 (2004)


Article DOI: 10.1021/jm040144e
BindingDB Entry DOI: 10.7270/Q23N247N
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253007
PNG
(2-Amino-5-[(4-chlorophenyl)sulfanyl]-6-methylthien...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
Show InChI InChI=1S/C13H10ClN3OS2/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(18)16-13(15)17-12(9)19-6/h2-5H,1H3,(H3,15,16,17,18)
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n/an/a 5.20E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		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 |r|
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 5.70E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 47: 6730-9 (2004)


Article DOI: 10.1021/jm040144e
BindingDB Entry DOI: 10.7270/Q23N247N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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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PubMed
n/an/a 5.80E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli thymidylate synthase

J Med Chem 44: 1993-2003 (2001)


BindingDB Entry DOI: 10.7270/Q2CJ8F6N
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Thymidylate synthase


(Escherichia coli)		BDBM50253040
PNG
(2-Amino-5-[(4-fluorophenyl)sulfanyl]-6-methylthien...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(F)cc1
Show InChI InChI=1S/C13H10FN3OS2/c1-6-10(20-8-4-2-7(14)3-5-8)9-11(18)16-13(15)17-12(9)19-6/h2-5H,1H3,(H3,15,16,17,18)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262602
PNG
(2,4-Diamino-5-propyl-6-(3',4'-dimethoxyphenylsulfa...)
Show SMILES CCCc1c(Sc2ccc(OC)c(OC)c2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C17H21N5O2S/c1-4-5-10-13-14(18)20-17(19)22-15(13)21-16(10)25-9-6-7-11(23-2)12(8-9)24-3/h6-8H,4-5H2,1-3H3,(H5,18,19,20,21,22)
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n/an/a>1.10E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165444
PNG
(2-Amino-5-(4-bromo-3-nitro-phenylsulfanyl)-6-methy...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Br)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10BrN5O3S/c1-5-10(9-11(16-5)17-13(15)18-12(9)20)23-6-2-3-7(14)8(4-6)19(21)22/h2-4H,1H3,(H4,15,16,17,18,20)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262603
PNG
(2,4-Diamino-5-propyl-6-(1'-naphthylsulfanyl)-7H-py...)
Show SMILES CCCc1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H19N5S/c1-2-6-13-15-16(20)22-19(21)24-17(15)23-18(13)25-14-10-5-8-11-7-3-4-9-12(11)14/h3-5,7-10H,2,6H2,1H3,(H5,20,21,22,23,24)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262653
PNG
(2,4-Diamino-5-propyl-6-(2'-naphthylsulfanyl)-7H-py...)
Show SMILES CCCc1c(Sc2ccc3ccccc3c2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H19N5S/c1-2-5-14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-9-8-11-6-3-4-7-12(11)10-13/h3-4,6-10H,2,5H2,1H3,(H5,20,21,22,23,24)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262805
PNG
(2,4-Diamino-5-isopropyl-6-(1'-naphthylsulfanyl)-7H...)
Show SMILES CC(C)c1c(Sc2cccc3ccccc23)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C19H19N5S/c1-10(2)14-15-16(20)22-19(21)24-17(15)23-18(14)25-13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,1-2H3,(H5,20,21,22,23,24)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262601
PNG
(2,4-Diamino-5-propyl-6-(2',5'-dimethoxyphenylsulfa...)
Show SMILES CCCc1c(Sc2cc(OC)ccc2OC)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C17H21N5O2S/c1-4-5-10-13-14(18)20-17(19)22-15(13)21-16(10)25-12-8-9(23-2)6-7-11(12)24-3/h6-8H,4-5H2,1-3H3,(H5,18,19,20,21,22)
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n/an/a>1.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50044612
PNG
(3-Amino-7,9-dimethyl-5,6-dihydro-2H-benzo[f]quinaz...)
Show SMILES Cc1cc(C)c2CCc3nc(N)[nH]c(=O)c3-c2c1
Show InChI InChI=1S/C14H15N3O/c1-7-5-8(2)9-3-4-11-12(10(9)6-7)13(18)17-14(15)16-11/h5-6H,3-4H2,1-2H3,(H3,15,16,17,18)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase (TS) in Escherichia coli

J Med Chem 36: 2279-91 (1993)


BindingDB Entry DOI: 10.7270/Q2FX78HN
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262600
PNG
(2,4-Diamino-5-propyl-6-(4'-methoxyphenylsulfanyl)-...)
Show SMILES CCCc1c(Sc2ccc(OC)cc2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C16H19N5OS/c1-3-4-11-12-13(17)19-16(18)21-14(12)20-15(11)23-10-7-5-9(22-2)6-8-10/h5-8H,3-4H2,1-2H3,(H5,17,18,19,20,21)
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n/an/a>1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM18807
PNG
(2-amino-6-methyl-5-[(4-nitrophenyl)sulfanyl]-3H,4H...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C13H11N5O3S/c1-6-10(9-11(15-6)16-13(14)17-12(9)19)22-8-4-2-7(3-5-8)18(20)21/h2-5H,1H3,(H4,14,15,16,17,19)
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n/an/a 1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262762
PNG
(2,4-Diamino-5-isopropyl-6-(2',6'-dimethylphenylsul...)
Show SMILES CC(C)c1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C17H21N5S/c1-8(2)11-12-14(18)20-17(19)22-15(12)21-16(11)23-13-9(3)6-5-7-10(13)4/h5-8H,1-4H3,(H5,18,19,20,21,22)
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n/an/a>1.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262599
PNG
(2,4-Diamino-5-propyl-6-(phenylsulfanyl)-7H-pyrrolo...)
Show SMILES CCCc1c(Sc2ccccc2)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C15H17N5S/c1-2-6-10-11-12(16)18-15(17)20-13(11)19-14(10)21-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3,(H5,16,17,18,19,20)
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n/an/a>1.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50263299
PNG
(2,4-Diamino-5-propyl-6-(2',6'-dichlorophenylsulfan...)
Show SMILES CCCc1c(Sc2c(Cl)cccc2Cl)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C15H15Cl2N5S/c1-2-4-7-10-12(18)20-15(19)22-13(10)21-14(7)23-11-8(16)5-3-6-9(11)17/h3,5-6H,2,4H2,1H3,(H5,18,19,20,21,22)
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n/an/a>2.20E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165452
PNG
(2-Amino-5-(4-chloro-3-nitro-phenylsulfanyl)-6-meth...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C13H10ClN5O3S/c1-5-10(9-11(16-5)17-13(15)18-12(9)20)23-6-2-3-7(14)8(4-6)19(21)22/h2-4H,1H3,(H4,15,16,17,18,20)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253009
PNG
(2-Amino-5-[(2,5-dimethoxyphenyl)sulfanyl]-6-methyl...)
Show SMILES COc1ccc(OC)c(Sc2c(C)[nH]c3nc(N)[nH]c(=O)c23)c1
Show InChI InChI=1S/C15H16N4O3S/c1-7-12(11-13(17-7)18-15(16)19-14(11)20)23-10-6-8(21-2)4-5-9(10)22-3/h4-6H,1-3H3,(H4,16,17,18,19,20)
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n/an/a>2.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253011
PNG
(2-Amino-5-[(3,5-dichlorophenyl)sulfanyl]-6-methylt...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H9Cl2N3OS2/c1-5-10(21-8-3-6(14)2-7(15)4-8)9-11(19)17-13(16)18-12(9)20-5/h2-4H,1H3,(H3,16,17,18,19)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165451
PNG
(2-Amino-6-methyl-5-(4-trifluoromethoxy-phenylsulfa...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C14H11F3N4O2S/c1-6-10(9-11(19-6)20-13(18)21-12(9)22)24-8-4-2-7(3-5-8)23-14(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22)
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n/an/a>2.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165443
PNG
(2-Amino-5-(3,5-dinitro-phenylsulfanyl)-6-methyl-3,...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(cc(c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C13H10N6O5S/c1-5-10(9-11(15-5)16-13(14)17-12(9)20)25-8-3-6(18(21)22)2-7(4-8)19(23)24/h2-4H,1H3,(H4,14,15,16,17,20)
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n/an/a>2.30E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165439
PNG
(2-Amino-5-(3-bromo-phenylsulfanyl)-6-methyl-3,7-di...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(Br)c1
Show InChI InChI=1S/C13H11BrN4OS/c1-6-10(20-8-4-2-3-7(14)5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a>2.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165440
PNG
(2-Amino-5-(3,5-dichloro-phenylsulfanyl)-6-methyl-3...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cc(Cl)cc(Cl)c1
Show InChI InChI=1S/C13H10Cl2N4OS/c1-5-10(21-8-3-6(14)2-7(15)4-8)9-11(17-5)18-13(16)19-12(9)20/h2-4H,1H3,(H4,16,17,18,19,20)
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n/an/a>2.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50262598
PNG
(2,4-Diamino-5-propyl-6-(2',6'-dimethylphenylsulfan...)
Show SMILES CCCc1c(Sc2c(C)cccc2C)[nH]c2nc(N)nc(N)c12
Show InChI InChI=1S/C17H21N5S/c1-4-6-11-12-14(18)20-17(19)22-15(12)21-16(11)23-13-9(2)7-5-8-10(13)3/h5,7-8H,4,6H2,1-3H3,(H5,18,19,20,21,22)
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n/an/a>2.40E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 4589-600 (2008)


Article DOI: 10.1021/jm800244v
BindingDB Entry DOI: 10.7270/Q2ZW1MTV
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50165446
PNG
(2-Amino-5-(3-fluoro-phenylsulfanyl)-6-methyl-3,7-d...)
Show SMILES Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1cccc(F)c1
Show InChI InChI=1S/C13H11FN4OS/c1-6-10(20-8-4-2-3-7(14)5-8)9-11(16-6)17-13(15)18-12(9)19/h2-5H,1H3,(H4,15,16,17,18,19)
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n/an/a>2.80E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory concentration against Escherichia coli thymidylate synthase

Bioorg Med Chem Lett 15: 2225-30 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.029
BindingDB Entry DOI: 10.7270/Q2ZW1MQH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50253006
PNG
(2-Amino-4-oxo-6-methyl-5-phenylsulfanylthieno[2,3-...)
Show SMILES Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccccc1
Show InChI InChI=1S/C13H11N3OS2/c1-7-10(19-8-5-3-2-4-6-8)9-11(17)15-13(14)16-12(9)18-7/h2-6H,1H3,(H3,14,15,16,17)
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n/an/a 2.90E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli thymidylate synthase

J Med Chem 51: 5789-97 (2008)


Article DOI: 10.1021/jm8006933
BindingDB Entry DOI: 10.7270/Q2FF3T7B
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50044614
PNG
(2-Amino-11,12-dihydro-3H-1,3-diaza-chrysen-4-one |...)
Show SMILES Nc1nc2CCc3c(ccc4ccccc34)-c2c(=O)[nH]1
Show InChI InChI=1S/C16H13N3O/c17-16-18-13-8-7-11-10-4-2-1-3-9(10)5-6-12(11)14(13)15(20)19-16/h1-6H,7-8H2,(H3,17,18,19,20)
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n/an/a 3.60E+4n/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Tested for inhibition against thymidylate synthase (TS) in Escherichia coli

J Med Chem 36: 2279-91 (1993)


BindingDB Entry DOI: 10.7270/Q2FX78HN
More data for this
Ligand-Target Pair
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