BDBM50040865 (S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid::CHEMBL168907::TCMDC-137629
SMILES: Cc1nc2ccc3ccc(CNc4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
InChI Key: InChIKey=UJDJNIQBILGFRO-NRFANRHFSA-N
Data: 1 KI
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 (Homo sapiens (Human)) | BDBM50040865 ((S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quin...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Wellcome Research Laboratories Curated by ChEMBL | Assay Description The compound was tested for inhibitory activity against thymidylate synthase(purified recombinant human gene) from E. coli. | J Med Chem 37: 838-44 (1994) BindingDB Entry DOI: 10.7270/Q2VM4B98 | |||||||||||
More data for this Ligand-Target Pair |