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Compile Data Set for Download or QSAR

Found 57 hits Enz. Inhib. hit(s) with Target = 'Dihydrofolate reductase' and Ligand = 'BDBM66082'   
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


(Mus musculus (Mouse))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0n/an/an/an/an/an/an/an/a



Cornell University

Curated by ChEMBL


Assay Description
Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cells


J Med Chem 31: 1209-15 (1988)


BindingDB Entry DOI: 10.7270/Q2930S6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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0.0100n/an/an/an/an/an/an/an/a



Dipartimento di Farmacia, Università di Genova, Viale Benedetto XV 3, 16132 Genova, Italy. Electronic address: tonelli@difar.unige.it.

Curated by ChEMBL


Assay Description
Inhibition of DHFR (unknown origin)


Eur J Med Chem 135: 467-478 (2017)


Article DOI: 10.1016/j.ejmech.2017.04.070
BindingDB Entry DOI: 10.7270/Q2057JD0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Lactobacillus casei)
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 0n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%


J Med Chem 24: 1068-73 (1981)


BindingDB Entry DOI: 10.7270/Q2RJ4HHD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF as substrate preincubated for 1 min followed by DHF addition and mea...


Bioorg Med Chem 27: 1421-1429 (2019)


Article DOI: 10.1016/j.bmc.2019.02.053
BindingDB Entry DOI: 10.7270/Q2FT8QJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human DHFR


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112986
BindingDB Entry DOI: 10.7270/Q2SF30W1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 4.27n/an/an/an/an/an/a


TBA

Assay Description
TBD


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BR8X0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Vyera Pharmaceuticals, LLC

Curated by ChEMBL


Assay Description
Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and...


J Med Chem 62: 1562-1576 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01754
BindingDB Entry DOI: 10.7270/Q2T43XJX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human DHFR measured by spectrophotometric method


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112986
BindingDB Entry DOI: 10.7270/Q2SF30W1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 5.37n/an/an/an/an/an/a


TBA

Assay Description
TBD


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BR8X0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 5.37n/an/an/an/an/an/a


TBA

Assay Description
TBD


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BR8X0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 5.37n/an/an/an/an/an/a


TBA

Assay Description
TBD


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BR8X0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 5.37n/an/an/an/an/an/a


TBA

Assay Description
TBD


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BR8X0H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of DHFR in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs by Cell-Titer Blue assay


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115544
BindingDB Entry DOI: 10.7270/Q29Z98G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs over 6 mins by spect...


Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 7.90n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric...


J Med Chem 60: 1734-1745 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01253
BindingDB Entry DOI: 10.7270/Q2FJ2K2V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 8.80n/an/an/an/an/an/a



Jamia Hamdard

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...


Bioorg Med Chem 27: 1421-1429 (2019)


Article DOI: 10.1016/j.bmc.2019.02.053
BindingDB Entry DOI: 10.7270/Q2FT8QJT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of DHFR in human KB cells expressing RFC/FRalpha/PCFT assessed as reduction in cell growth after 96 hrs in presence of folic acid by Cell-...


Bioorg Med Chem 28: (2020)


Article DOI: 10.1016/j.bmc.2020.115544
BindingDB Entry DOI: 10.7270/Q29Z98G2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of rat hippocampal Gamma-aminobutyric acid type B receptor (weak agonist)


Bioorg Med Chem Lett 27: 1602-1607 (2017)


Article DOI: 10.1016/j.bmcl.2017.02.018
BindingDB Entry DOI: 10.7270/Q2P55QR0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Hebei Medical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysis


Eur J Med Chem 178: 329-340 (2019)


Article DOI: 10.1016/j.ejmech.2019.06.013
BindingDB Entry DOI: 10.7270/Q2KW5KCQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 31n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH


Eur J Med Chem 128: 88-97 (2017)


Article DOI: 10.1016/j.ejmech.2017.01.033
BindingDB Entry DOI: 10.7270/Q2FN1960
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Mycobacterium tuberculosis)
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



National University of Singapore

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...


Eur J Med Chem 144: 262-276 (2018)


Article DOI: 10.1016/j.ejmech.2017.12.017
BindingDB Entry DOI: 10.7270/Q2VT1VNW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Perking University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPH


Bioorg Med Chem 26: 2674-2685 (2018)


Article DOI: 10.1016/j.bmc.2018.04.035
BindingDB Entry DOI: 10.7270/Q2KS6V64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 61n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114661
BindingDB Entry DOI: 10.7270/Q2SF314K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 83n/an/an/an/an/an/a



Jinan University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPH


ACS Med Chem Lett 11: 1421-1428 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00105
BindingDB Entry DOI: 10.7270/Q21C21FQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Guru Nanak Dev University

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate add...


Bioorg Med Chem Lett 29: (2019)


Article DOI: 10.1016/j.bmcl.2019.126631
BindingDB Entry DOI: 10.7270/Q2RB780V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2.17E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2.42E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Concentration required for inhibition of beef liver dihydrofolate reductase


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 2.64E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 1


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 7.92E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and IgG1 in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 7.92E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 8.80E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and Dal K-20 in experime...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 9.24E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 9.24E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and IgG1 in experiment 1


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 9.46E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 9.90E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and Dal K-20 in experime...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 9.90E+4n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG)and Dal K-20 in experiment 1


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.01E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (6 M/M of IgG)and rabbit IgG (NRG) in expe...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.07E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (5M/M of IgG) and rabbit IgG (NRG) in ...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.10E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (7 M/M of IgG) and rabbit IgG (NRG) in...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.14E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.16E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 1


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.25E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.27E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.27E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (4 M/M of IgG) and rabbit IgG (NRG) in experiment 2


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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n/an/a 1.29E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (5M/M of IgG) and rabbit IgG (NRG) in ...


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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MCE
KEGG
PC cid
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PubMed
n/an/a 1.32E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 1


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Bos taurus (Cattle))
BDBM66082
PNG
((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
n/an/a 1.34E+5n/an/an/an/an/an/a



Dalhousie University

Curated by ChEMBL


Assay Description
Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 1


J Med Chem 32: 2426-31 (1989)


BindingDB Entry DOI: 10.7270/Q2BR8VD2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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