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PubMed code 2362285

Compile data set for download or QSAR
Found 23 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


(Mus musculus)		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 50n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50011243
PNG
(2-{4-[(4-Hydroxy-quinazolin-6-ylmethyl)-prop-2-yny...)
Show SMILES OC(=O)CCC(NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1)C(O)=O
Show InChI InChI=1S/C24H22N4O6/c1-2-11-28(13-15-3-8-19-18(12-15)23(32)26-14-25-19)17-6-4-16(5-7-17)22(31)27-20(24(33)34)9-10-21(29)30/h1,3-8,12,14,20H,9-11,13H2,(H,27,31)(H,29,30)(H,33,34)(H,25,26,32)
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n/an/a 160n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015707
PNG
(2-Amino-6-({prop-2-ynyl-[4-(2,2,2-trifluoro-acetyl...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)C(F)(F)F)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H15F3N4O2/c1-2-9-27(14-6-4-13(5-7-14)17(28)20(21,22)23)11-12-3-8-16-15(10-12)18(29)26-19(24)25-16/h1,3-8,10H,9,11H2,(H3,24,25,26,29)
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n/an/a 510n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015708
PNG
(2-Amino-6-{[(4-nitro-phenyl)-prop-2-ynyl-amino]-me...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)[N+]([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24)
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n/an/a 620n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015702
PNG
(4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethy...)
Show SMILES NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C19H17N5O2/c1-2-9-24(14-6-4-13(5-7-14)17(20)25)11-12-3-8-16-15(10-12)18(26)23-19(21)22-16/h1,3-8,10H,9,11H2,(H2,20,25)(H3,21,22,23,26)
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n/an/a 640n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015701
PNG
(6-{[(4-Acetyl-phenyl)-prop-2-ynyl-amino]-methyl}-2...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C20H18N4O2/c1-3-10-24(16-7-5-15(6-8-16)13(2)25)12-14-4-9-18-17(11-14)19(26)23-20(21)22-18/h1,4-9,11H,10,12H2,2H3,(H3,21,22,23,26)
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n/an/a 770n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015697
PNG
(4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethy...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C20H21N5O3S/c1-4-11-25(15-6-8-16(9-7-15)29(27,28)24(2)3)13-14-5-10-18-17(12-14)19(26)23-20(21)22-18/h1,5-10,12H,11,13H2,2-3H3,(H3,21,22,23,26)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015703
PNG
(4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethy...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C#N)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H15N5O/c1-2-9-24(15-6-3-13(11-20)4-7-15)12-14-5-8-17-16(10-14)18(25)23-19(21)22-17/h1,3-8,10H,9,12H2,(H3,21,22,23,25)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015696
PNG
(6-{[(4-Acetyl-phenyl)-prop-2-ynyl-amino]-methyl}-3...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C20H17N3O2/c1-3-10-23(17-7-5-16(6-8-17)14(2)24)12-15-4-9-19-18(11-15)20(25)22-13-21-19/h1,4-9,11,13H,10,12H2,2H3,(H,21,22,25)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(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 7.20E+3n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015707
PNG
(2-Amino-6-({prop-2-ynyl-[4-(2,2,2-trifluoro-acetyl...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C(=O)C(F)(F)F)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H15F3N4O2/c1-2-9-27(14-6-4-13(5-7-14)17(28)20(21,22)23)11-12-3-8-16-15(10-12)18(29)26-19(24)25-16/h1,3-8,10H,9,11H2,(H3,24,25,26,29)
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n/an/a 1.02E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50368120
PNG
(CHEMBL62672)
Show SMILES Clc1ccc(cc1Cl)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C18H13Cl2N3O/c1-2-7-23(13-4-5-15(19)16(20)9-13)10-12-3-6-17-14(8-12)18(24)22-11-21-17/h1,3-6,8-9,11H,7,10H2,(H,21,22,24)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50368121
PNG
(CHEMBL293442)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(OC(F)(F)F)cc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H15F3N4O2/c1-2-9-26(13-4-6-14(7-5-13)28-19(20,21)22)11-12-3-8-16-15(10-12)17(27)25-18(23)24-16/h1,3-8,10H,9,11H2,(H3,23,24,25,27)
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n/an/a 1.13E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50368123
PNG
(CHEMBL64776)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(F)cc3)cc2c(=O)[nH]1
Show InChI InChI=1S/C18H15FN4O/c1-2-9-23(14-6-4-13(19)5-7-14)11-12-3-8-16-15(10-12)17(24)22-18(20)21-16/h1,3-8,10H,9,11H2,(H3,20,21,22,24)
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n/an/a 1.15E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015697
PNG
(4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethy...)
Show SMILES CN(C)S(=O)(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C20H21N5O3S/c1-4-11-25(15-6-8-16(9-7-15)29(27,28)24(2)3)13-14-5-10-18-17(12-14)19(26)23-20(21)22-18/h1,5-10,12H,11,13H2,2-3H3,(H3,21,22,23,26)
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n/an/a 2.03E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015708
PNG
(2-Amino-6-{[(4-nitro-phenyl)-prop-2-ynyl-amino]-me...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)[N+]([O-])=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C18H15N5O3/c1-2-9-22(13-4-6-14(7-5-13)23(25)26)11-12-3-8-16-15(10-12)17(24)21-18(19)20-16/h1,3-8,10H,9,11H2,(H3,19,20,21,24)
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n/an/a 2.26E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015701
PNG
(6-{[(4-Acetyl-phenyl)-prop-2-ynyl-amino]-methyl}-2...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C20H18N4O2/c1-3-10-24(16-7-5-15(6-8-16)13(2)25)12-14-4-9-18-17(11-14)19(26)23-20(21)22-18/h1,4-9,11H,10,12H2,2H3,(H3,21,22,23,26)
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n/an/a 3.73E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015704
PNG
(6-{[Prop-2-ynyl-(3,4,5-trimethoxy-phenyl)-amino]-m...)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C21H21N3O4/c1-5-8-24(15-10-18(26-2)20(28-4)19(11-15)27-3)12-14-6-7-17-16(9-14)21(25)23-13-22-17/h1,6-7,9-11,13H,8,12H2,2-4H3,(H,22,23,25)
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n/an/a 6.66E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015703
PNG
(4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethy...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3)C#N)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H15N5O/c1-2-9-24(15-6-3-13(11-20)4-7-15)12-14-5-8-17-16(10-14)18(25)23-19(21)22-17/h1,3-8,10H,9,12H2,(H3,21,22,23,25)
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n/an/a 6.66E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015702
PNG
(4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylmethy...)
Show SMILES NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C19H17N5O2/c1-2-9-24(14-6-4-13(5-7-14)17(20)25)11-12-3-8-16-15(10-12)18(26)23-19(21)22-16/h1,3-8,10H,9,11H2,(H2,20,25)(H3,21,22,23,26)
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n/an/a 7.26E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50015704
PNG
(6-{[Prop-2-ynyl-(3,4,5-trimethoxy-phenyl)-amino]-m...)
Show SMILES COc1cc(cc(OC)c1OC)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C21H21N3O4/c1-5-8-24(15-10-18(26-2)20(28-4)19(11-15)27-3)12-14-6-7-17-16(9-14)21(25)23-13-22-17/h1,6-7,9-11,13H,8,12H2,2-4H3,(H,22,23,25)
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n/an/a 9.60E+4n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50368122
PNG
(CHEMBL62419)
Show SMILES Clc1ccc(nc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C17H13ClN4O/c1-2-7-22(16-6-4-13(18)9-19-16)10-12-3-5-15-14(8-12)17(23)21-11-20-15/h1,3-6,8-9,11H,7,10H2,(H,20,21,23)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
The compound was not tested for inhibition of L1210 Thymidylate synthase due to insolubility

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50015696
PNG
(6-{[(4-Acetyl-phenyl)-prop-2-ynyl-amino]-methyl}-3...)
Show SMILES CC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc[nH]c(=O)c2c1
Show InChI InChI=1S/C20H17N3O2/c1-3-10-23(17-7-5-16(6-8-17)14(2)24)12-15-4-9-19-18(11-15)20(25)22-13-21-19/h1,4-9,11,13H,10,12H2,2H3,(H,21,22,25)
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n/an/a 1.00E+5n/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Tested for 50% inhibition of WI-L2 Dihydrofolate reductase

J Med Chem 33: 2045-51 (1990)


BindingDB Entry DOI: 10.7270/Q26Q1XVG
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%