BDBM66082 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid;hydrate::(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrate::(2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid;hydrate::(2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid;hydrate::L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS]::MLS001401431::SMR000449324::US11530198, Example Methotrexate::cid_165528

SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key InChIKey=FBOZXECLQNJBKD-ZDUSSCGKSA-N

Data  4 KI  77 IC50  3 Kd  3 EC50

PDB links: 81 PDB IDs match this monomer.

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 58 hits for monomerid = 66082   

TargetDihydrofolate reductase(Mouse)
Cornell University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataKi:  0nMAssay Description:Inhibitory activity against dihydrofolate reductase (DHFR) of L-1210 cellsMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataKi:  0.0100nMAssay Description:Inhibition of DHFR (unknown origin)More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  7.92E+4nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.07E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.58E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  8.80E+4nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.27E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  9.24E+4nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  8.80E+4nMAssay 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 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  9.90E+4nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.25E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.38E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG) and rabbit IgG (NRG) in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  2.64E+4nMAssay Description:Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.38E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG) and rabbit IgG (NRG) in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.01E+5nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  7.92E+4nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and IgG1 in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.32E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.16E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.10E+5nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.27E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (4 M/M of IgG) and rabbit IgG (NRG) in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  9.90E+4nMAssay 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 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  2.42E+4nMAssay Description:Concentration required for inhibition of beef liver dihydrofolate reductaseMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  9.46E+4nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.36E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (7 M/mL of IgG) and rabbit IgG (NRG) i...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.51E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (4 M/M of IgG) and rabbit IgG (NRG) in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  9.24E+4nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate (regiospecific coupling) of MTX (4 M/M of IgG)and IgG1 in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  2.17E+4nMAssay Description:Inhibition of beef liver dihydrofolate reductase by free MTX in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  8.80E+4nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.34E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (6 M/M of IgG)and IgG1 in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.29E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (5M/M of IgG) and rabbit IgG (NRG) in ...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.14E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by amide-linked conjugate of MTX (7 M/M of IgG)and Dal K-20 in experiment 2More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.45E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate of MTX (7 M/M of IgG) and rabbit IgG (NRG) in experiment 1More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Bovine)
Dalhousie University

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.10E+5nMAssay Description:Inhibition of beef liver dihydrofolate reductase by hydrazone-linked conjugate (regiospecific coupling) of MTX (5M/M of IgG) and rabbit IgG (NRG) in ...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Lactobacillus casei)
TBA

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  0nMAssay Description:Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  7.90nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  22nMAssay Description:Inhibition of rat hippocampal Gamma-aminobutyric acid type B receptor (weak agonist)More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
National University of Singapore

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  35nMAssay Description:Inhibition of Mycobacterium tuberculosis His-tagged DHFR assessed as reduction in consumption of NADPH using DHF as substrate measured every 30 secs ...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  7.10nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  35nMAssay Description:Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPHMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataKd:  0.195nMAssay Description:Binding affinity against Dihydrofolate reductaseMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  31nMAssay Description:Inhibition of recombinant human DHFR using dihydrofolate as substrate after 15 mins in presence of NADPHMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  2nMAssay 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...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Mycobacterium tuberculosis (strain ATCC 25618 / H3...)
National University of Singapore

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  8.80nMAssay Description:Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia coli BL21(DE3) assessed as reduction in consumption of NADPH using DHF a...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  1.00E+3nMAssay Description:Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate add...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  25nMAssay Description:Inhibition of recombinant human DHFR using dihydrofolic acid as substrate in presence of NADPH after 15 mins by microplate reader analysisMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  4.70nMAssay Description:Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  6nMAssay 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 assayMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  20nMAssay 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-...More data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  83nMAssay Description:Inhibition of recombinant human DHFR using dihydrofolate as substrate in presence of NADPHMore data for this Ligand-Target Pair
TargetDihydrofolate reductase(Human)
University of Genoa

Curated by ChEMBL
LigandPNGBDBM66082((2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methy...)
Affinity DataIC50:  5nMAssay Description:Inhibition of recombinant human DHFR measured by spectrophotometric methodMore data for this Ligand-Target Pair