BDBM50049170 (R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyrylamino)-pentanedioic acid; TFA::CHEMBL301895::CHEMBL353066
SMILES: Cc1nc2cc(C)c(CN(CC#C)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)cc2c(=O)[nH]1
InChI Key: InChIKey=MRZWOXPIKGTAMD-RPWUZVMVSA-N
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 (Mus musculus) | BDBM50049170 ((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL KEGG PC cid PC sid UniChem Similars | PubMed | 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research Curated by ChEMBL | Assay Description Binding affinity against thymidylate synthase from L1210 mouse leukemia cells | J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate Synthase (TS) (Lactobacillus casei) | BDBM50049170 ((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL KEGG PC cid PC sid UniChem Similars | PubMed | 2.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research Curated by ChEMBL | Assay Description Affinity towards RFC (Reduced folate carrier) measured by the inhibition of [3H]-MTX uptake | J Med Chem 43: 1910-26 (2000) BindingDB Entry DOI: 10.7270/Q2KP81DM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Mus musculus) | BDBM50049170 ((R)-2-((S)-4-Carboxy-4-{4-[(2,7-dimethyl-4-oxo-3,4...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.90 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Cancer Research Curated by ChEMBL | Assay Description Inhibition of Thymidylate synthase activity in L1210 cells | J Med Chem 39: 73-85 (1996) Article DOI: 10.1021/jm950471+ BindingDB Entry DOI: 10.7270/Q2WH2P2S | |||||||||||
More data for this Ligand-Target Pair |