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PubMed code 1433179

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
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50003059
PNG
(2-[4-(7-Amino-9-oxo-1,3,3a,4,5,8,9,9b-octahydro-2,...)
Show SMILES Nc1nc2NCC3CN(CC3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H24N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,11,13-14H,5-9H2,(H,24,30)(H,28,29)(H,32,33)(H4,22,23,25,26,31)
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n/an/a 5.00E+3n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Lactobacillus casei DHFR


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as subst...


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50003059
PNG
(2-[4-(7-Amino-9-oxo-1,3,3a,4,5,8,9,9b-octahydro-2,...)
Show SMILES Nc1nc2NCC3CN(CC3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H24N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,11,13-14H,5-9H2,(H,24,30)(H,28,29)(H,32,33)(H4,22,23,25,26,31)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as subst...


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50003059
PNG
(2-[4-(7-Amino-9-oxo-1,3,3a,4,5,8,9,9b-octahydro-2,...)
Show SMILES Nc1nc2NCC3CN(CC3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H24N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,11,13-14H,5-9H2,(H,24,30)(H,28,29)(H,32,33)(H4,22,23,25,26,31)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Lactobacillus casei DHFR


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50003059
PNG
(2-[4-(7-Amino-9-oxo-1,3,3a,4,5,8,9,9b-octahydro-2,...)
Show SMILES Nc1nc2NCC3CN(CC3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H24N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,11,13-14H,5-9H2,(H,24,30)(H,28,29)(H,32,33)(H4,22,23,25,26,31)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50003059
PNG
(2-[4-(7-Amino-9-oxo-1,3,3a,4,5,8,9,9b-octahydro-2,...)
Show SMILES Nc1nc2NCC3CN(CC3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H24N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,11,13-14H,5-9H2,(H,24,30)(H,28,29)(H,32,33)(H4,22,23,25,26,31)
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n/an/a>4.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of recombinant human thymidylate synthase


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
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n/an/a>8.00E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR)


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
AICAR transformylase


(Homo sapiens (Human))
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Aminoimidazole carboxamide ribonucleotide formyl transferase (AICAR) with (6R) tetrahydrofolate as subst...


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of recombinant human Dihydrofolate reductase (DHFR); no inhibition


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a>9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50003057
PNG
(7-Amino-1,2,3-trimethyl-2,8-dihydro-2,5,6,8-tetraa...)
Show SMILES Cc1n(C)c(C)c2c1cnc1nc(N)[nH]c(=O)c21
Show InChI InChI=1S/C12H13N5O/c1-5-7-4-14-10-9(8(7)6(2)17(5)3)11(18)16-12(13)15-10/h4H,1-3H3,(H3,13,15,16,18)
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n/an/a 9.50E+4n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
GAR transformylase


(Mus musculus)
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
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Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Glycinamide ribonucleotide formyl transferase (GAR) with formyl (6R) tetrahydrofolate as substrate


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
Thymidylate Synthase (TS)


(Lactobacillus casei)
BDBM50003058
PNG
(2-[4-(7-Amino-9-oxo-8,9-dihydro-2,5,6,8-tetraaza-c...)
Show SMILES Nc1nc(O)c2c3cn(cc3cnc2n1)-c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1S/C21H18N6O6/c22-21-25-17-16(19(31)26-21)13-9-27(8-11(13)7-23-17)12-3-1-10(2-4-12)18(30)24-14(20(32)33)5-6-15(28)29/h1-4,7-9,14H,5-6H2,(H,24,30)(H,28,29)(H,32,33)(H3,22,25,26,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Lactobacillus casei thymidylate synthase


J Med Chem 35: 3678-85 (1992)


Article DOI: 10.1021/jm00098a013
BindingDB Entry DOI: 10.7270/Q2RJ4HFH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%