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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


Citation and Details
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 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


Citation and Details
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...


Citation and Details
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...


Citation and Details
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


Citation and Details
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


Citation and Details
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)


Citation and Details
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...


Citation and Details
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


Citation and Details
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


Citation and Details
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


Citation and Details
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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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


Citation and Details
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


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