BDBM50008291 2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::2-{4-[(2-Amino-4-oxo-3,4-dihydro-pteridin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid::CHEMBL280145
SMILES: Nc1nc2ncc(CN(CC#C)c3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)nc2c(=O)[nH]1
InChI Key: InChIKey=SQJGTVKPWANJGI-UHFFFAOYSA-N
Data: 5 IC50
Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Thymidylate Synthase (TS) (Lactobacillus casei) | BDBM50008291 (2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Southern Research Institute Curated by ChEMBL | Assay Description The compound was tested for its inhibitory activity (IC50) against thymidylate synthase(TS) derived from L. casei | J Med Chem 35: 332-7 (1992) BindingDB Entry DOI: 10.7270/Q2N58KBS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate Synthase (TS) (Lactobacillus casei) | BDBM50008291 (2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 3.90E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against thymidylate synthase derived from Lactobacillus casei | J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Mus musculus) | BDBM50008291 (2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | >3.00E+6 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against thymidylate synthase in the intact L1210 cells | J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydrofolate reductase (Lactobacillus casei) | BDBM50008291 (2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against dihydrofolate reductase derived from Lactobacillus casei | J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Thymidylate synthase (Mus musculus) | BDBM50008291 (2-{4-[(2-Amino-4-oxo-1,4-dihydro-pteridin-6-ylmeth...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 7.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against the thymidylate synthase in the Permeabilized L1210 cells | J Med Chem 29: 1263-9 (1987) BindingDB Entry DOI: 10.7270/Q2BG2PK6 | |||||||||||
More data for this Ligand-Target Pair |