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PubMed code 1895294

Compile data set for download or QSAR
Found 14 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


(Homo sapiens (human))		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 10n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
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 30n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)
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n/an/a 45n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair		3D
3D Structure (docked)
Thymidylate synthase


(Escherichia coli)		BDBM50012244
PNG
(2-{4-[(2-Methyl-4-oxo-3,4-dihydro-quinazolin-6-ylm...)
Show SMILES Cc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H24N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,21H,10-12,14H2,2H3,(H,28,32)(H,30,31)(H,34,35)(H,26,27,33)
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n/an/a 45n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50406555
PNG
(CHEMBL330484)
Show SMILES C[C@H]1NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2N1
Show InChI InChI=1S/C25H26N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,15,21,26H,10-12,14H2,2H3,(H,27,33)(H,28,32)(H,30,31)(H,34,35)/t15-,21?/m1/s1
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n/an/a 430n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50406557
PNG
(CHEMBL92234)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(CN(CC#C)Cc2ccc3cc[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C26H25N3O6/c1-2-13-29(16-18-5-6-19-11-12-27-25(33)21(19)14-18)15-17-3-7-20(8-4-17)24(32)28-22(26(34)35)9-10-23(30)31/h1,3-8,11-12,14,22H,9-10,13,15-16H2,(H,27,33)(H,28,32)(H,30,31)(H,34,35)
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n/an/a 740n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50406553
PNG
(CHEMBL419876)
Show SMILES Cc1cc(O)c2cc(CN(CC#C)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2n1
Show InChI InChI=1S/C27H27N3O6/c1-3-12-30(16-19-6-9-22-21(14-19)24(31)13-17(2)28-22)15-18-4-7-20(8-5-18)26(34)29-23(27(35)36)10-11-25(32)33/h1,4-9,13-14,23H,10-12,15-16H2,2H3,(H,28,31)(H,29,34)(H,32,33)(H,35,36)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50406555
PNG
(CHEMBL330484)
Show SMILES C[C@H]1NC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2N1
Show InChI InChI=1S/C25H26N4O6/c1-3-12-29(14-16-4-9-20-19(13-16)24(33)27-15(2)26-20)18-7-5-17(6-8-18)23(32)28-21(25(34)35)10-11-22(30)31/h1,4-9,13,15,21,26H,10-12,14H2,2H3,(H,27,33)(H,28,32)(H,30,31)(H,34,35)/t15-,21?/m1/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50406554
PNG
(CHEMBL90795)
Show SMILES C[C@H]1CC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2N1
Show InChI InChI=1S/C26H27N3O6/c1-3-12-29(15-17-4-9-21-20(14-17)23(30)13-16(2)27-21)19-7-5-18(6-8-19)25(33)28-22(26(34)35)10-11-24(31)32/h1,4-9,14,16,22,27H,10-13,15H2,2H3,(H,28,33)(H,31,32)(H,34,35)/t16-,22?/m0/s1
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n/an/a 1.88E+3n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50406554
PNG
(CHEMBL90795)
Show SMILES C[C@H]1CC(=O)c2cc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)ccc2N1
Show InChI InChI=1S/C26H27N3O6/c1-3-12-29(15-17-4-9-21-20(14-17)23(30)13-16(2)27-21)19-7-5-18(6-8-19)25(33)28-22(26(34)35)10-11-24(31)32/h1,4-9,14,16,22,27H,10-13,15H2,2H3,(H,28,33)(H,31,32)(H,34,35)/t16-,22?/m0/s1
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50406556
PNG
(CHEMBL92589)
Show SMILES Cc1nc2ccc(CN(CC#C)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-3-12-30(15-18-6-9-21-20(13-18)25(34)28-16(2)27-21)14-17-4-7-19(8-5-17)24(33)29-22(26(35)36)10-11-23(31)32/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 8.30E+4n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of human Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))		BDBM50406552
PNG
(CHEMBL329619)
Show SMILES Nc1nc2ccc(CN(CC#C)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25N5O6/c1-2-11-30(14-16-5-8-19-18(12-16)23(34)29-25(26)28-19)13-15-3-6-17(7-4-15)22(33)27-20(24(35)36)9-10-21(31)32/h1,3-8,12,20H,9-11,13-14H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 2.01E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50406552
PNG
(CHEMBL329619)
Show SMILES Nc1nc2ccc(CN(CC#C)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C25H25N5O6/c1-2-11-30(14-16-5-8-19-18(12-16)23(34)29-25(26)28-19)13-15-3-6-17(7-4-15)22(33)27-20(24(35)36)9-10-21(31)32/h1,3-8,12,20H,9-11,13-14H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 2.01E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
Thymidylate synthase


(Escherichia coli)		BDBM50406556
PNG
(CHEMBL92589)
Show SMILES Cc1nc2ccc(CN(CC#C)Cc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C26H26N4O6/c1-3-12-30(15-18-6-9-21-20(13-18)25(34)28-16(2)27-21)14-17-4-7-19(8-5-17)24(33)29-22(26(35)36)10-11-23(31)32/h1,4-9,13,22H,10-12,14-15H2,2H3,(H,29,33)(H,31,32)(H,35,36)(H,27,28,34)
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n/an/a 5.15E+5n/an/an/an/an/an/a



University of South Alabama

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Escherichia coli Thymidylate Synthase

Citation and Details
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%