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PubMed code 3754284

Compile data set for download or QSAR
Found 13 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)		BDBM50025149
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-5-17-15(10-13)22(34)29-24(26)28-17)19-7-4-14(11-16(19)25)21(33)27-18(23(35)36)6-8-20(31)32/h1,3-5,7,10-11,18H,6,8-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025148
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3c(Cl)cc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H21Cl2N5O6/c1-2-7-31(11-12-3-4-17-14(8-12)22(35)30-24(27)29-17)20-15(25)9-13(10-16(20)26)21(34)28-18(23(36)37)5-6-19(32)33/h1,3-4,8-10,18H,5-7,11H2,(H,28,34)(H,32,33)(H,36,37)(H3,27,29,30,35)
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase with CB3717 as control

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025150
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Cc1cc(ccc1C(=O)NC(CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C25H25N5O6/c1-3-10-30(13-15-4-7-19-18(12-15)23(34)29-25(26)28-19)16-5-6-17(14(2)11-16)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 19n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase with CB3717 as control

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025147
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(Cl)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025147
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(Cl)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025150
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Cc1cc(ccc1C(=O)NC(CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C25H25N5O6/c1-3-10-30(13-15-4-7-19-18(12-15)23(34)29-25(26)28-19)16-5-6-17(14(2)11-16)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase with CB3717 as control

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50025148
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3c(Cl)cc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H21Cl2N5O6/c1-2-7-31(11-12-3-4-17-14(8-12)22(35)30-24(27)29-17)20-15(25)9-13(10-16(20)26)21(34)28-18(23(36)37)5-6-19(32)33/h1,3-4,8-10,18H,5-7,11H2,(H,28,34)(H,32,33)(H,36,37)(H3,27,29,30,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50025149
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-5-17-15(10-13)22(34)29-24(26)28-17)19-7-4-14(11-16(19)25)21(33)27-18(23(35)36)6-8-20(31)32/h1,3-5,7,10-11,18H,6,8-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 3.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025149
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-5-17-15(10-13)22(34)29-24(26)28-17)19-7-4-14(11-16(19)25)21(33)27-18(23(35)36)6-8-20(31)32/h1,3-5,7,10-11,18H,6,8-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50025148
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3c(Cl)cc(cc3Cl)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H21Cl2N5O6/c1-2-7-31(11-12-3-4-17-14(8-12)22(35)30-24(27)29-17)20-15(25)9-13(10-16(20)26)21(34)28-18(23(36)37)5-6-19(32)33/h1,3-4,8-10,18H,5-7,11H2,(H,28,34)(H,32,33)(H,36,37)(H3,27,29,30,35)
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n/an/a>5.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated in vitro for the inhibition of L1210 thymidylate synthase with CB3717 as control

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		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 7.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50025147
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CN(CC#C)c3ccc(C(=O)NC(CCC(O)=O)C(O)=O)c(Cl)c3)cc2c(=O)[nH]1
Show InChI InChI=1S/C24H22ClN5O6/c1-2-9-30(12-13-3-6-18-16(10-13)22(34)29-24(26)28-18)14-4-5-15(17(25)11-14)21(33)27-19(23(35)36)7-8-20(31)32/h1,3-6,10-11,19H,7-9,12H2,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 1.10E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Mus musculus (Mouse))		BDBM50025150
PNG
(2-{4-[(2-Amino-4-oxo-3,4-dihydro-quinazolin-6-ylme...)
Show SMILES Cc1cc(ccc1C(=O)NC(CCC(O)=O)C(O)=O)N(CC#C)Cc1ccc2nc(N)[nH]c(=O)c2c1
Show InChI InChI=1S/C25H25N5O6/c1-3-10-30(13-15-4-7-19-18(12-15)23(34)29-25(26)28-19)16-5-6-17(14(2)11-16)22(33)27-20(24(35)36)8-9-21(31)32/h1,4-7,11-12,20H,8-10,13H2,2H3,(H,27,33)(H,31,32)(H,35,36)(H3,26,28,29,34)
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n/an/a 2.50E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for inhibition of purified L1210 dihydrofolate reductase

J Med Chem 29: 468-72 (1986)


BindingDB Entry DOI: 10.7270/Q2HH6J3P
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%