BindingDB

null

SMILES CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

InChI Key InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N

PDB links: 5 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 18795

Bifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL

BDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)copy SMILEScopy InChI

IC50: 2.30E+3nMpH: 7.4Assay Description:Inhibition of Toxoplasma gondii DHFR at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
GoogleScholar

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BindingDB Entry DOI: 10.7270/Q25B03FPPubMed

Dihydrofolate reductase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL

BDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)copy SMILEScopy InChI

IC50: 2.10E+4nMpH: 7.4Assay Description:Inhibition of human DHFR at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

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KEGG MMDB PC cid PC sid PDB Patents Similars

Details Article
BindingDB Entry DOI: 10.7270/Q25B03FPPubMed

Bifunctional dihydrofolate reductase-thymidylate synthase(Toxoplasma gondii)
Duquesne University

Curated by ChEMBL

BDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)copy SMILEScopy InChI

IC50: 900nMpH: 7.4Assay Description:Inhibition of Toxoplasma gondii TS at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair

PDB
UniProtKB/SwissProt
GoogleScholar

Purchase CHEMBL MCE
KEGG MMDB PC cid PC sid PDB Patents Similars

Details Article
BindingDB Entry DOI: 10.7270/Q25B03FPPubMed

Thymidylate synthase(Homo sapiens (Human))
Duquesne University

Curated by ChEMBL

BDBM18795((2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquin...)copy SMILEScopy InChI

IC50: 380nMpH: 7.4Assay Description:Inhibition of human thymidylate synthase at 30 degC under pH 7.4 by spectrophotometryMore data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

Purchase CHEMBL MCE
KEGG MMDB PC cid PC sid PDB Patents Similars

Details Article
BindingDB Entry DOI: 10.7270/Q25B03FPPubMed MMDB
PDB

3D Structure (crystal)

Targets 3 ▿
- Thymidylate synthase 28
- Bifunctional dihydrofolate reductase-thymidylate synthase 5
- Dihydrofolate reductase 3
Publications 16 ▿
- J Med Chem 48: 7215-22 (2005) 6
- J Med Chem 39: 4563-8 (1996) 5
- Bioorg Med Chem 18: 953-61 (2010) 4
- J Med Chem 43: 3837-51 (2000) 4
- J Med Chem 46: 591-600 (2003) 3
- Bioorg Med Chem Lett 15: 2225-30 (2005) 2
- J Med Chem 47: 6730-9 (2004) 2
- Bioorg Med Chem 20: 4217-25 (2012) 2
- Bioorg Med Chem 21: 2286-97 (2013) 1
- Eur J Med Chem 45: 1560-71 (2010) 1
- Chem Biol Drug Des 76: 218-33 (2010) 1
- J Med Chem 35: 859-66 (1992) 1
- J Med Chem 42: 3809-20 (1999) 1
- Eur J Med Chem 64: 401-9 (2013) 1
- J Med Chem 53: 1563-78 (2010) 1
- J Med Chem 34: 2209-18 (1991) 1
Institutions 8 ▿
- [Duquesne University] 29
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
- [ICI Pharmaceuticals, University of Washington, AstraZeneca, Capital Normal University, Nanjing University, Meerut Institute of Engineering and Technology, Institute of Cancer Research] 1
Affinity: 2.6E+2 to 5.7E+4 nM▿
- Ki 1
- IC50 35
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1