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PubMed code 1548676

Compile data set for download or QSAR
Found 28 hits of Enzyme Inhibition Constant Data   
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)		BDBM50005335
PNG
(2-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)C(=O)NC(CCC(O)=O)C(O)=O)c3cc2[nH]1
Show InChI InChI=1S/C23H25N5O5/c24-23-26-17-10-15-2-1-9-28(19(15)11-18(17)27-23)12-13-3-5-14(6-4-13)21(31)25-16(22(32)33)7-8-20(29)30/h3-6,10-11,16H,1-2,7-9,12H2,(H,25,31)(H,29,30)(H,32,33)(H3,24,26,27)
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 5n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005329
PNG
(5-[4-(Morpholine-4-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCOCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H25N5O3S/c22-21-23-18-12-16-2-1-7-25(20(16)13-19(18)24-21)14-15-3-5-17(6-4-15)30(27,28)26-8-10-29-11-9-26/h3-6,12-13H,1-2,7-11,14H2,(H3,22,23,24)
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 6n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005324
PNG
(4-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccc(O)cc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O3S/c24-23-25-20-12-16-2-1-11-27(22(16)13-21(20)26-23)14-15-3-7-18(8-4-15)31(29,30)19-9-5-17(28)6-10-19/h3-10,12-13,28H,1-2,11,14H2,(H3,24,25,26)
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 8n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005329
PNG
(5-[4-(Morpholine-4-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCOCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H25N5O3S/c22-21-23-18-12-16-2-1-7-25(20(16)13-19(18)24-21)14-15-3-5-17(6-4-15)30(27,28)26-8-10-29-11-9-26/h3-6,12-13H,1-2,7-11,14H2,(H3,22,23,24)
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 11n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005335
PNG
(2-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)C(=O)NC(CCC(O)=O)C(O)=O)c3cc2[nH]1
Show InChI InChI=1S/C23H25N5O5/c24-23-26-17-10-15-2-1-9-28(19(15)11-18(17)27-23)12-13-3-5-14(6-4-13)21(31)25-16(22(32)33)7-8-20(29)30/h3-6,10-11,16H,1-2,7-9,12H2,(H,25,31)(H,29,30)(H,32,33)(H3,24,26,27)
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 11n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005330
PNG
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26)
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 13n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005324
PNG
(4-[4-(2-Amino-1,6,7,8-tetrahydro-imidazo[4,5-g]qui...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccc(O)cc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O3S/c24-23-25-20-12-16-2-1-11-27(22(16)13-21(20)26-23)14-15-3-7-18(8-4-15)31(29,30)19-9-5-17(28)6-10-19/h3-10,12-13,28H,1-2,11,14H2,(H3,24,25,26)
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 20n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005332
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-5,6,7,8-t...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(N)[nH]c4cc23)cc1
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-6-10-20(11-7-18)32(29,30)19-8-4-16(5-9-19)15-28-12-2-3-17-13-21-22(14-23(17)28)27-24(25)26-21/h4-11,13-14H,2-3,12,15H2,1H3,(H3,25,26,27)
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 24n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005322
PNG
(CHEMBL353813 | [6-(2-Amino-1,6,7,8-tetrahydro-imid...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc5cc(CO)ccc5c4)c3cc2[nH]1
Show InChI InChI=1S/C22H22N4O/c23-22-24-19-10-18-2-1-7-26(21(18)11-20(19)25-22)12-14-3-5-17-9-15(13-27)4-6-16(17)8-14/h3-6,8-11,27H,1-2,7,12-13H2,(H3,23,24,25)
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 38n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005322
PNG
(CHEMBL353813 | [6-(2-Amino-1,6,7,8-tetrahydro-imid...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc5cc(CO)ccc5c4)c3cc2[nH]1
Show InChI InChI=1S/C22H22N4O/c23-22-24-19-10-18-2-1-7-26(21(18)11-20(19)25-22)12-14-3-5-17-9-15(13-27)4-6-16(17)8-14/h3-6,8-11,27H,1-2,7,12-13H2,(H3,23,24,25)
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 39n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005332
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-5,6,7,8-t...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(N)[nH]c4cc23)cc1
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-6-10-20(11-7-18)32(29,30)19-8-4-16(5-9-19)15-28-12-2-3-17-13-21-22(14-23(17)28)27-24(25)26-21/h4-11,13-14H,2-3,12,15H2,1H3,(H3,25,26,27)
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 40n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005330
PNG
(5-(4-Benzenesulfonyl-benzyl)-5,6,7,8-tetrahydro-1H...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H22N4O2S/c24-23-25-20-13-17-5-4-12-27(22(17)14-21(20)26-23)15-16-8-10-19(11-9-16)30(28,29)18-6-2-1-3-7-18/h1-3,6-11,13-14H,4-5,12,15H2,(H3,24,25,26)
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 43n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005327
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1-methyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(N)nc4cc23)cc1
Show InChI InChI=1S/C25H26N4O3S/c1-28-24-14-18-4-3-13-29(23(18)15-22(24)27-25(28)26)16-17-5-9-20(10-6-17)33(30,31)21-11-7-19(32-2)8-12-21/h5-12,14-15H,3-4,13,16H2,1-2H3,(H2,26,27)
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 51n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005323
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25)
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 64n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005323
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)N4CCNCC4)c3cc2[nH]1
Show InChI InChI=1S/C21H26N6O2S/c22-21-24-18-12-16-2-1-9-26(20(16)13-19(18)25-21)14-15-3-5-17(6-4-15)30(28,29)27-10-7-23-8-11-27/h3-6,12-13,23H,1-2,7-11,14H2,(H3,22,24,25)
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 140n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005331
PNG
(5-(4-Benzenesulfonyl-phenylsulfanyl)-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCC(Sc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H21N3O2S2/c24-23-25-20-13-15-5-4-8-22(19(15)14-21(20)26-23)29-16-9-11-18(12-10-16)30(27,28)17-6-2-1-3-7-17/h1-3,6-7,9-14,22H,4-5,8H2,(H3,24,25,26)
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 230n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005331
PNG
(5-(4-Benzenesulfonyl-phenylsulfanyl)-5,6,7,8-tetra...)
Show SMILES Nc1nc2cc3CCCC(Sc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C23H21N3O2S2/c24-23-25-20-13-15-5-4-8-22(19(15)14-21(20)26-23)29-16-9-11-18(12-10-16)30(27,28)17-6-2-1-3-7-17/h1-3,6-7,9-14,22H,4-5,8H2,(H3,24,25,26)
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 350n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005325
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-2-methyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(C)[nH]c4cc23)cc1
Show InChI InChI=1S/C25H25N3O3S/c1-17-26-23-14-19-4-3-13-28(25(19)15-24(23)27-17)16-18-5-9-21(10-6-18)32(29,30)22-11-7-20(31-2)8-12-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,26,27)
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 440n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005326
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1,2-dimet...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(C)nc4cc23)cc1
Show InChI InChI=1S/C26H27N3O3S/c1-18-27-24-16-25-20(15-26(24)28(18)2)5-4-14-29(25)17-19-6-10-22(11-7-19)33(30,31)23-12-8-21(32-3)9-13-23/h6-13,15-16H,4-5,14,17H2,1-3H3
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 480n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005327
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1-methyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(N)nc4cc23)cc1
Show InChI InChI=1S/C25H26N4O3S/c1-28-24-14-18-4-3-13-29(23(18)15-22(24)27-25(28)26)16-17-5-9-20(10-6-17)33(30,31)21-11-7-19(32-2)8-12-21/h5-12,14-15H,3-4,13,16H2,1-2H3,(H2,26,27)
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 500n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005333
PNG
(CHEMBL169726 | [5-(4-Benzenesulfonyl-benzyl)-5,6,7...)
Show SMILES CNc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C24H24N4O2S/c1-25-24-26-21-14-18-6-5-13-28(23(18)15-22(21)27-24)16-17-9-11-20(12-10-17)31(29,30)19-7-3-2-4-8-19/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H2,25,26,27)
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 770n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005325
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-2-methyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4nc(C)[nH]c4cc23)cc1
Show InChI InChI=1S/C25H25N3O3S/c1-17-26-23-14-19-4-3-13-28(25(19)15-24(23)27-17)16-18-5-9-21(10-6-18)32(29,30)22-11-7-20(31-2)8-12-22/h5-12,14-15H,3-4,13,16H2,1-2H3,(H,26,27)
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 1.30E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005334
PNG
(5-(4-Benzenesulfonyl-benzyl)-2-methylsulfanyl-5,6,...)
Show SMILES CSc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C24H23N3O2S2/c1-30-24-25-21-14-18-6-5-13-27(23(18)15-22(21)26-24)16-17-9-11-20(12-10-17)31(28,29)19-7-3-2-4-8-19/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H,25,26)
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>3.00E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005334
PNG
(5-(4-Benzenesulfonyl-benzyl)-2-methylsulfanyl-5,6,...)
Show SMILES CSc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C24H23N3O2S2/c1-30-24-25-21-14-18-6-5-13-27(23(18)15-22(21)26-24)16-17-9-11-20(12-10-17)31(28,29)19-7-3-2-4-8-19/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H,25,26)
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 4.20E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005328
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(CN2CCCc3cc4nc[nH]c4cc23)cc1
Show InChI InChI=1S/C21H25N5O2S/c27-29(28,26-10-7-22-8-11-26)18-5-3-16(4-6-18)14-25-9-1-2-17-12-19-20(13-21(17)25)24-15-23-19/h3-6,12-13,15,22H,1-2,7-11,14H2,(H,23,24)
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 4.90E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005326
PNG
(5-[4-(4-Methoxy-benzenesulfonyl)-benzyl]-1,2-dimet...)
Show SMILES COc1ccc(cc1)S(=O)(=O)c1ccc(CN2CCCc3cc4n(C)c(C)nc4cc23)cc1
Show InChI InChI=1S/C26H27N3O3S/c1-18-27-24-16-25-20(15-26(24)28(18)2)5-4-14-29(25)17-19-6-10-22(11-7-19)33(30,31)23-12-8-21(32-3)9-13-23/h6-13,15-16H,4-5,14,17H2,1-3H3
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 5.20E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50005328
PNG
(5-[4-(Piperazine-1-sulfonyl)-benzyl]-5,6,7,8-tetra...)
Show SMILES O=S(=O)(N1CCNCC1)c1ccc(CN2CCCc3cc4nc[nH]c4cc23)cc1
Show InChI InChI=1S/C21H25N5O2S/c27-29(28,26-10-7-22-8-11-26)18-5-3-16(4-6-18)14-25-9-1-2-17-12-19-20(13-21(17)25)24-15-23-19/h3-6,12-13,15,22H,1-2,7-11,14H2,(H,23,24)
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 7.70E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50005333
PNG
(CHEMBL169726 | [5-(4-Benzenesulfonyl-benzyl)-5,6,7...)
Show SMILES CNc1nc2cc3CCCN(Cc4ccc(cc4)S(=O)(=O)c4ccccc4)c3cc2[nH]1
Show InChI InChI=1S/C24H24N4O2S/c1-25-24-26-21-14-18-6-5-13-28(23(18)15-22(21)27-24)16-17-9-11-20(12-10-17)31(29,30)19-7-3-2-4-8-19/h2-4,7-12,14-15H,5-6,13,16H2,1H3,(H2,25,26,27)
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 8.50E+3n/an/an/an/an/an/an/an/a



Agouron Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Thymidylate synthase (TS)

J Med Chem 35: 847-58 (1992)


BindingDB Entry DOI: 10.7270/Q2X0660R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%