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Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM50406002'   
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


(Escherichia coli)
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
MMDB

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107n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Rap1A-mediated geranylgeranylation expressed in mouse NIH3T3 cells


J Med Chem 25: 777-84 (1982)


Article DOI: 10.1021/jm00349a003
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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107n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound is evaluated for the inhibition of dihydrofolate reductase from Escherichia coli


J Med Chem 24: 538-44 (1981)


Article DOI: 10.1021/jm00137a012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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107n/an/an/an/an/an/an/an/a



Beijing Medical University

Curated by ChEMBL


Assay Description
Apparent inhibitory (log 1/Ki) activity against Escherichia coli dihydrofolate reductase


J Med Chem 31: 366-70 (1988)


Article DOI: 10.1021/jm00397a017
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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107n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Escherichia coli dihydrofolate reductase


J Med Chem 34: 46-54 (1991)


Article DOI: 10.1021/jm00105a008
BindingDB Entry DOI: 10.7270/Q2X92CH4
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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1.00E+3n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


Article DOI: 10.1021/jm00128a035
BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Lactobacillus casei (expressed as log 1/Kiapp)


J Med Chem 25: 777-84 (1982)


Article DOI: 10.1021/jm00349a003
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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2.82E+3n/an/an/an/an/an/a7.2n/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine liver dihydrofolate reductase at pH 7.2.


J Med Chem 25: 435-40 (1982)


Article DOI: 10.1021/jm00346a020
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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2.82E+3n/an/an/an/an/an/a7.2n/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Wnt2/beta-catenin signaling in human A549 cells assessed as inhibition of cell proliferation after 48 hrs by MTT assay


J Med Chem 25: 435-40 (1982)


Article DOI: 10.1021/jm00346a020
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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6.92E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase from bovine liver


J Med Chem 24: 538-44 (1981)


Article DOI: 10.1021/jm00137a012
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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4.57E+4n/an/an/an/an/an/a7.2n/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against chicken dihydrofolate reductase at pH 7.2.


J Med Chem 25: 435-40 (1982)


Article DOI: 10.1021/jm00346a020
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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4.57E+4n/an/an/an/an/an/an/an/a



Pomona College

Curated by ChEMBL


Assay Description
Inhibitory activity against chicken liver dihydrofolate reductase


J Med Chem 32: 1895-905 (1989)


Article DOI: 10.1021/jm00128a035
BindingDB Entry DOI: 10.7270/Q2QR4ZB9
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50406002
PNG
(CHEMBL18912)
Show SMILES CC(=O)Nc1ccc(Cc2cnc(N)nc2N)cc1[N+]([O-])=O
Show InChI InChI=1S/C13H14N6O3/c1-7(20)17-10-3-2-8(5-11(10)19(21)22)4-9-6-16-13(15)18-12(9)14/h2-3,5-6H,4H2,1H3,(H,17,20)(H4,14,15,16,18)
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4.57E+4n/an/an/an/an/an/a7.2n/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against chicken dihydrofolate reductase at pH 7.2.


J Med Chem 25: 435-40 (1982)


Article DOI: 10.1021/jm00346a020
More data for this
Ligand-Target Pair