BDBM18050 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid::CHEMBL34259::METHOTREXATE::MTX::Methotrexate::cid_126941
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
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Dihydrofolate reductase (Lactobacillus casei) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Compound was evaluated for inhibitory effect on the dihydrofolate reductase (DHFR) of Lactobacillus casei. | J Med Chem 29: 1080-7 (1986) Article DOI: 10.1021/jm00156a029 BindingDB Entry DOI: 10.7270/Q2416XMQ | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 3.20 | n/a | n/a | n/a | 6.0 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 2.30 | n/a | n/a | n/a | 6.0 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | n/a | 3.60E+7 | n/a | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 6 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 1.10E+3 | n/a | n/a | n/a | 9.5 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 6 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 8.5 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | n/a | 1.10E+7 | n/a | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 140 | n/a | n/a | n/a | 8.0 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 0.0960 | n/a | n/a | n/a | 8.0 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Association constant(Kon) at Tyr-31 of dihydrofolate reductase (DHFR) | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 1.70E+3 | n/a | n/a | n/a | 9.5 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | 26 | n/a | n/a | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Binding constant(Ki) to dihydrofolate reductase (DHFR) Phe -31 was determined | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 31 | n/a | n/a | n/a | 9.5 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 7 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 0.0230 | n/a | n/a | n/a | 6.0 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (DHFR) complex at pH 6 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | n/a | 1.50E+5 | n/a | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (DHFR) complex at pH 9.5 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | 84 | n/a | n/a | n/a | 8.0 | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Dissociation constant(Koff) at Phe-31 of dihydrofolate reductase (DHFR) | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Escherichia coli) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | MMDB NCI pathway Reactome pathway KEGG UniProtKB/TrEMBL GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | n/a | n/a | n/a | 26 | n/a | n/a | n/a |
Pennsylvania State University Curated by ChEMBL | Assay Description Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (DHFR) complex at pH 8 | J Med Chem 31: 129-37 (1988) Article DOI: 10.1021/jm00396a019 BindingDB Entry DOI: 10.7270/Q2MP53VF | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
University of South Alabama Curated by ChEMBL | Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 2) | J Med Chem 31: 181-5 (1988) Article DOI: 10.1021/jm00396a029 BindingDB Entry DOI: 10.7270/Q2WS8S79 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
University of South Alabama Curated by ChEMBL | Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4) | J Med Chem 31: 181-5 (1988) Article DOI: 10.1021/jm00396a029 BindingDB Entry DOI: 10.7270/Q2WS8S79 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
University of South Alabama Curated by ChEMBL | Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 5) | J Med Chem 31: 181-5 (1988) Article DOI: 10.1021/jm00396a029 BindingDB Entry DOI: 10.7270/Q2WS8S79 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
University of South Alabama Curated by ChEMBL | Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 3) | J Med Chem 31: 181-5 (1988) Article DOI: 10.1021/jm00396a029 BindingDB Entry DOI: 10.7270/Q2WS8S79 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB KEGG UniProtKB/SwissProt DrugBank GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
University of South Alabama Curated by ChEMBL | Assay Description Inhibitory activity of the compound against dihydrofolate reductase in Lactobacillus casei was determined (glutamate resedue 4) | J Med Chem 31: 181-5 (1988) Article DOI: 10.1021/jm00396a029 BindingDB Entry DOI: 10.7270/Q2WS8S79 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) | ||||||||||||
GAR transformylase (Mus musculus) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute Curated by ChEMBL | Assay Description Inhibition of GAR transformylase from Lactobacillus casei | J Med Chem 31: 2164-9 (1988) Article DOI: 10.1021/jm00119a018 BindingDB Entry DOI: 10.7270/Q25H7F8Z | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Homo sapiens (Human)) | BDBM18050![]() (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar | Purchase CHEBI CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars | DrugBank MMDB PDB Article PubMed | n/a | n/a | 6.70 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Pharmaceutical Industry Curated by ChEMBL | Assay Description Inhibition of recombinant human DHFR using DHF as substrate measured every 5 sec over 6 mins in presence of NADPH by UV-Visible spectrophotometric me... | Eur J Med Chem 125: 1279-1288 (2017) Article DOI: 10.1016/j.ejmech.2016.11.010 BindingDB Entry DOI: 10.7270/Q2X92DG3 | |||||||||||
More data for this Ligand-Target Pair | ![]() 3D Structure (crystal) |
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