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75 similar compounds to monomer 50405971

Compile data set for download or QSAR
Wt: 290.3
BDBM18069
Purchase
Wt: 366.4
BDBM32362
Purchase
Wt: 258.3
BDBM77518
Purchase
Wt: 300.3
BDBM50018470
Wt: 286.3
BDBM50018473
Wt: 318.3
BDBM50018475
Wt: 316.3
BDBM50018476
Wt: 302.3
BDBM50018477
Wt: 304.3
BDBM50018478
Wt: 334.3
BDBM50029760
Purchase
Wt: 272.3
BDBM50081905
Wt: 244.2
BDBM50081907
Wt: 230.2
BDBM50081908
Purchase
Wt: 306.3
BDBM50081909
Wt: 258.3
BDBM50081918
Displayed 1 to 15 (of 73 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1182 hits for monomerid = 18069,32362,77518,50018470,50018473,50018475,50018476,50018477,50018478,50029760,50081905,50081907,50081908,50081909,50081918   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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0.220n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Escherichia coli DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dihydrof...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50018477
PNG
(5-(3,4-Dimethoxy-5-propyl-benzyl)-pyrimidine-2,4-d...)
Show SMILES CCCc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C16H22N4O2/c1-4-5-11-6-10(8-13(21-2)14(11)22-3)7-12-9-19-16(18)20-15(12)17/h6,8-9H,4-5,7H2,1-3H3,(H4,17,18,19,20)
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0.400n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Escherichia coli dihydrofolate reductase.


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50018478
PNG
(5-(3-Ethoxy-4,5-dimethoxy-benzyl)-pyrimidine-2,4-d...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C15H20N4O3/c1-4-22-12-7-9(6-11(20-2)13(12)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
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0.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50018473
PNG
(2-Allyl-4-(2,4-diamino-pyrimidin-5-ylmethyl)-6-met...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1O
Show InChI InChI=1S/C15H18N4O2/c1-3-4-10-5-9(7-12(21-2)13(10)20)6-11-8-18-15(17)19-14(11)16/h3,5,7-8,20H,1,4,6H2,2H3,(H4,16,17,18,19)
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0.800n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50018475
PNG
(5-(3,4-Dimethoxy-5-propoxy-benzyl)-pyrimidine-2,4-...)
Show SMILES CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C16H22N4O3/c1-4-5-23-13-8-10(7-12(21-2)14(13)22-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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1n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Escherichia coli


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.20n/an/an/an/an/an/an/an/a



Trius Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR using dihydrofolate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometr...


J Med Chem 57: 651-68 (2014)


Article DOI: 10.1021/jm401204g
BindingDB Entry DOI: 10.7270/Q2PN974G
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.24n/an/an/an/an/an/an/an/a



Trius Therapeutics, San Diego, CA 92121, United States.

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate a...


Bioorg Med Chem Lett 21: 5171-6 (2011)


Article DOI: 10.1016/j.bmcl.2011.07.059
BindingDB Entry DOI: 10.7270/Q27H1JZH
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity against Dihydrofolate reductase of Escherichia coli


J Med Chem 28: 303-11 (1985)


Article DOI: 10.1021/jm00381a008
BindingDB Entry DOI: 10.7270/Q2J966Z0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Apparent binding affinity against Dihydrofolate reductase in Escherichia coli


J Med Chem 32: 1942-9 (1989)

Checked by Author
Article DOI: 10.1021/jm00128a042
BindingDB Entry DOI: 10.7270/Q2G73FX0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding affinity for E. coli Dihydrofolate reductase


J Med Chem 25: 1120-2 (1983)


Article DOI: 10.1021/jm00352a002
BindingDB Entry DOI: 10.7270/Q28G8JRF
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/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)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/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)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of rat liver dihydrofolate reductase.


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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1.30n/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 (DHFR)


(Staphylococcus aureus)
BDBM50018475
PNG
(5-(3,4-Dimethoxy-5-propoxy-benzyl)-pyrimidine-2,4-...)
Show SMILES CCCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C16H22N4O3/c1-4-5-23-13-8-10(7-12(21-2)14(13)22-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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1.40n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Staphylococcus aureus


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50018470
PNG
(5-(3-Allyl-4,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
Show InChI InChI=1S/C16H20N4O2/c1-4-5-11-6-10(8-13(21-2)14(11)22-3)7-12-9-19-16(18)20-15(12)17/h4,6,8-9H,1,5,7H2,2-3H3,(H4,17,18,19,20)
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1.80n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Escherichia coli


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50018478
PNG
(5-(3-Ethoxy-4,5-dimethoxy-benzyl)-pyrimidine-2,4-d...)
Show SMILES CCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C15H20N4O3/c1-4-22-12-7-9(6-11(20-2)13(12)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
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2.5n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Staphylococcus aureus


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50018470
PNG
(5-(3-Allyl-4,5-dimethoxy-benzyl)-pyrimidine-2,4-di...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(CC=C)c1OC
Show InChI InChI=1S/C16H20N4O2/c1-4-5-11-6-10(8-13(21-2)14(11)22-3)7-12-9-19-16(18)20-15(12)17/h4,6,8-9H,1,5,7H2,2-3H3,(H4,17,18,19,20)
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2.80n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Staphylococcus aureus


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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3n/an/an/an/an/an/an/an/a



McMaster University



Assay Description
Inhibition assay using Esherichia coli dihydrofolate reductase (DHFR).


Chem Biol 11: 1423-30 (2004)


Article DOI: 10.1016/j.chembiol.2004.08.014
BindingDB Entry DOI: 10.7270/Q2639N6G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM50018476
PNG
(5-(3-Allyloxy-4,5-dimethoxy-benzyl)-pyrimidine-2,4...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OCC=C)c1OC
Show InChI InChI=1S/C16H20N4O3/c1-4-5-23-13-8-10(7-12(21-2)14(13)22-3)6-11-9-19-16(18)20-15(11)17/h4,7-9H,1,5-6H2,2-3H3,(H4,17,18,19,20)
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3n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Staphylococcus aureus


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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3.40n/an/an/an/an/an/an/an/a



University of Connecticut

Curated by ChEMBL


Assay Description
Inhibition of recombinant Staphylococcus aureus DHFR expressed in Escherichia coli BL21(DE3) cells assessed as reduction in NADPH oxidation using dih...


ACS Med Chem Lett 7: 692-6 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00120
BindingDB Entry DOI: 10.7270/Q2DJ5HKK
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081905
PNG
(5-(3-Butoxy-benzyl)-pyrimidine-2,4-diamine | CHEMB...)
Show SMILES CCCCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C15H20N4O/c1-2-3-7-20-13-6-4-5-11(9-13)8-12-10-18-15(17)19-14(12)16/h4-6,9-10H,2-3,7-8H2,1H3,(H4,16,17,18,19)
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3.60n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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3.80n/an/an/an/an/an/an/an/a



McMaster University

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli Dihydrofolate reductase in presence of 100 uM Dihydrofolate reductase


Bioorg Med Chem Lett 13: 2493-6 (2003)


Article DOI: 10.1016/s0960-894x(03)00480-3
BindingDB Entry DOI: 10.7270/Q2CN74G5
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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4.40n/an/an/an/an/an/an/an/a



Oklahoma State University

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus wild type recombinant DHFR by MTS assay


Antimicrob Agents Chemother 54: 3825-33 (2010)


Article DOI: 10.1128/AAC.00361-10
BindingDB Entry DOI: 10.7270/Q25M6604
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Escherichia coli)
BDBM50029760
PNG
(5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyri...)
Show SMILES COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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4.5n/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)
BDBM50029760
PNG
(5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyri...)
Show SMILES COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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4.5n/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


(Escherichia coli)
BDBM50029760
PNG
(5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyri...)
Show SMILES COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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4.5n/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)
BDBM50029760
PNG
(5-[3,5-Dimethoxy-4-(2-methoxy-ethoxy)-benzyl]-pyri...)
Show SMILES COCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Show InChI InChI=1S/C16H22N4O4/c1-21-4-5-24-14-12(22-2)7-10(8-13(14)23-3)6-11-9-19-16(18)20-15(11)17/h7-9H,4-6H2,1-3H3,(H4,17,18,19,20)
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4.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli (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 (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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5.10n/an/an/an/an/an/an/an/a



Wellcome Research Laboratories

Curated by ChEMBL


Assay Description
Antibacterial activity against Staphylococcus aureus


J Med Chem 32: 1949-58 (1989)


Article DOI: 10.1021/jm00128a043
BindingDB Entry DOI: 10.7270/Q2DF6Q6G
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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6n/an/an/an/an/an/an/an/a



Janssen Pharmaceutical Research and Development, LLC

Curated by ChEMBL


Assay Description
Binding affinity to DHFR (unknown origin) by NMR analysis


J Med Chem 57: 7819-37 (2014)


Article DOI: 10.1021/jm500325k
BindingDB Entry DOI: 10.7270/Q2JW8GH3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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6.30n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081918
PNG
(5-(4-Propoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES CCCOc1ccc(Cc2cnc(N)nc2N)cc1
Show InChI InChI=1S/C14H18N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18)
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6.40n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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8.30n/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


(Homo sapiens (Human))
BDBM50081907
PNG
(5-(3-Ethoxy-benzyl)-pyrimidine-2,4-diamine | CHEMB...)
Show SMILES CCOc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C13H16N4O/c1-2-18-11-5-3-4-9(7-11)6-10-8-16-13(15)17-12(10)14/h3-5,7-8H,2,6H2,1H3,(H4,14,15,16,17)
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8.60n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081908
PNG
(5-(3-Methoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES COc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
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9.60n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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10n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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10.3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of the wild-type dihydrofolate reductase (DHFR)


J Med Chem 45: 1244-52 (2002)


Article DOI: 10.1021/jm010131q
BindingDB Entry DOI: 10.7270/Q2Z89BQ1
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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10.3n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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11n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from humans.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50081918
PNG
(5-(4-Propoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES CCCOc1ccc(Cc2cnc(N)nc2N)cc1
Show InChI InChI=1S/C14H18N4O/c1-2-7-19-12-5-3-10(4-6-12)8-11-9-17-14(16)18-13(11)15/h3-6,9H,2,7-8H2,1H3,(H4,15,16,17,18)
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15.1n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate Reductase (DHFR)


(Staphylococcus aureus)
BDBM18069
PNG
(5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...)
Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
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40 -10.3 600n/an/an/an/a7.030



ARPIDA AG



Assay Description
Activity was measured as a change in absorbance over time at a wavelength of 340 nm (A340), so as to monitor the disappearance of NADPH. After incuba...


Interscience Conference on Antimicrobial Agents in Chemotherapy 1-1 (2006)


BindingDB Entry DOI: 10.7270/Q2959FTP
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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65n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition of recombinant Dihydrofolate reductase from Leishmania major.


J Med Chem 42: 4300-12 (1999)


Article DOI: 10.1021/jm981130+
BindingDB Entry DOI: 10.7270/Q21R6PQG
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Escherichia coli)
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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102n/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


(Escherichia coli)
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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102n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli (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


(Escherichia coli)
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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102n/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


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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102n/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-Thymidylate Synthase (DHFR-TS) Mutant KICB1


(Plasmodium falciparum (isolate K1 / Thailand))
BDBM50081909
PNG
(5-(3-(benzyloxy)benzyl)pyrimidine-2,4-diamine | 5-...)
Show SMILES Nc1ncc(Cc2cccc(OCc3ccccc3)c2)c(N)n1
Show InChI InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)9-14-7-4-8-16(10-14)23-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H4,19,20,21,22)
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114n/an/an/an/an/an/an/an/a



National Center for Genetic Engineering and Biotechnology

Curated by ChEMBL


Assay Description
Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR)


J Med Chem 47: 345-54 (2004)


Article DOI: 10.1021/jm0303352
BindingDB Entry DOI: 10.7270/Q237784Q
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Salmonella enterica subsp. enterica serovar Typhi)
BDBM50081908
PNG
(5-(3-Methoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES COc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
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117n/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


(Escherichia coli)
BDBM50081908
PNG
(5-(3-Methoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES COc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
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117n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli (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


(Escherichia coli)
BDBM50081908
PNG
(5-(3-Methoxy-benzyl)-pyrimidine-2,4-diamine | CHEM...)
Show SMILES COc1cccc(Cc2cnc(N)nc2N)c1
Show InChI InChI=1S/C12H14N4O/c1-17-10-4-2-3-8(6-10)5-9-7-15-12(14)16-11(9)13/h2-4,6-7H,5H2,1H3,(H4,13,14,15,16)
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117n/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
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