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4 similar compounds to monomer 50002472

Compile data set for download or QSAR
Wt: 458.8
BDBM50003468		Wt: 439.4
BDBM50006906		Wt: 424.4
BDBM50011891		Wt: 439.4
BDBM50023902

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 13 hits for monomerid = 50003468,50006906,50011891,50023902   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Dihydrofolate reductase


(Rattus norvegicus (rat))		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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 0.580n/an/an/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of partially purified rat liver Dihydrofolate reductase (DHFR) enzyme.

J Med Chem 32: 847-52 (1989)


Article DOI: 10.1021/jm00124a018
BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Mus musculus)		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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 67n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards Folyl polyglutamate synthetase (FPGS)

J Med Chem 35: 2626-30 (1992)


Article DOI: 10.1021/jm00092a013
BindingDB Entry DOI: 10.7270/Q2DV1HVR
More data for this
Ligand-Target Pair
Folylpoly-gamma-glutamate synthetase


(Homo sapiens (Human))		BDBM50003468
PNG
(5-Amino-2-{4-[(2-amino-5-chloro-4-oxo-3,4-dihydro-...)
Show SMILES NCCCC(NC(=O)c1ccc(CNc2ccc3nc(N)[nH]c(=O)c3c2Cl)cc1)C(O)=O
Show InChI InChI=1S/C21H23ClN6O4/c22-17-14(8-7-13-16(17)19(30)28-21(24)27-13)25-10-11-3-5-12(6-4-11)18(29)26-15(20(31)32)2-1-9-23/h3-8,15,25H,1-2,9-10,23H2,(H,26,29)(H,31,32)(H3,24,27,28,30)
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 500n/an/an/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against hog liver Folyl polyglutamate synthetase (FPGS)

J Med Chem 35: 4078-85 (1992)


Article DOI: 10.1021/jm00100a013
BindingDB Entry DOI: 10.7270/Q26M35S6
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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 2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y

J Med Chem 30: 1254-6 (1987)


Article DOI: 10.1021/jm00390a024
BindingDB Entry DOI: 10.7270/Q2VX0FHS
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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 2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of GAR transformylase isolated from murine lymphoma cell line L5178Y

J Med Chem 29: 2117-9 (1986)


Article DOI: 10.1021/jm00160a056
BindingDB Entry DOI: 10.7270/Q20G3J5F
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50011891
PNG
(5-Amino-2-{4-[(2-amino-4-oxo-3,4-dihydro-quinazoli...)
Show SMILES NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)[nH]c(=O)c3c2)cc1)C(O)=O
Show InChI InChI=1S/C21H24N6O4/c22-9-1-2-17(20(30)31)25-18(28)13-4-6-14(7-5-13)24-11-12-3-8-16-15(10-12)19(29)27-21(23)26-16/h3-8,10,17,24H,1-2,9,11,22H2,(H,25,28)(H,30,31)(H3,23,26,27,29)
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n/an/a 750n/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase(DHFR) enzyme from human leukemic lymphoblasts.

J Med Chem 34: 1447-54 (1991)


Article DOI: 10.1021/jm00108a032
BindingDB Entry DOI: 10.7270/Q26Q1W6J
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50023902
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells

J Med Chem 30: 1256-61 (1987)


Article DOI: 10.1021/jm00390a025
BindingDB Entry DOI: 10.7270/Q2R49PRC
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 1.00E+4n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase in the intact L1210 cells

J Med Chem 29: 1263-9 (1987)


Article DOI: 10.1021/jm00157a600
BindingDB Entry DOI: 10.7270/Q2BG2PK6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (Human))		BDBM50023902
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Ability to inhibit thymidylate synthase derived from human leukemia K562 cells

J Med Chem 30: 675-8 (1987)


Article DOI: 10.1021/jm00387a016
BindingDB Entry DOI: 10.7270/Q2G44QW6
More data for this
Ligand-Target Pair
Thymidylate synthase


(Lactobacillus casei)		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 2.40n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibitory concentration of compound to inhibit Thymidylate synthase (TS) in L1210 cells at conc. of 200 uM

J Med Chem 32: 847-52 (1989)


Article DOI: 10.1021/jm00124a018
BindingDB Entry DOI: 10.7270/Q2BP01SB
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 34n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells

J Med Chem 31: 449-54 (1988)


Article DOI: 10.1021/jm00397a031
BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50006906
PNG
(2-{4-[(2-Amino-4-hydroxy-quinazolin-6-ylmethyl)-am...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Medical University of South Carolina

Curated by ChEMBL


Assay Description
Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells

J Med Chem 31: 449-54 (1988)


Article DOI: 10.1021/jm00397a031
BindingDB Entry DOI: 10.7270/Q2DF6SD0
More data for this
Ligand-Target Pair
Thymidylate synthase


(Mus musculus)		BDBM50023902
PNG
(2-{4-[(2-Amino-4-oxo-1,4-dihydro-quinazolin-6-ylme...)
Show SMILES Nc1nc2ccc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H21N5O6/c22-21-25-15-6-1-11(9-14(15)19(30)26-21)10-23-13-4-2-12(3-5-13)18(29)24-16(20(31)32)7-8-17(27)28/h1-6,9,16,23H,7-8,10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t16-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Evaluated for the inhibition of thymidylate synthase in permeabilised L1210 cells

J Med Chem 30: 1256-61 (1987)


Article DOI: 10.1021/jm00390a025
BindingDB Entry DOI: 10.7270/Q2R49PRC
More data for this
Ligand-Target Pair