BDBM50023639 CHEMBL3144192::Phosphoric acid mono-{5-[5-(4-dimethylamino-phenyl)-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl]-3-hydroxy-tetrahydro-furan-2-ylmethyl} ester
SMILES: CN(C)c1ccc(cc1)-c1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
InChI Key: InChIKey=ZWVQFRZANSMQRB-UHFFFAOYSA-L
Data: 3 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 (TS) (Lactobacillus casei) | BDBM50023639 (CHEMBL3144192 | Phosphoric acid mono-{5-[5-(4-dime...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 1.41E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibitory effect on Lactobacillus casei thymidylate synthase | J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Thymidylate synthase (Mus musculus) | BDBM50023639 (CHEMBL3144192 | Phosphoric acid mono-{5-[5-(4-dime...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 4.80E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibitory effect on murine leukemia (L1210) thymidylate synthase | J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Homo sapiens (Human)) | BDBM50023639 (CHEMBL3144192 | Phosphoric acid mono-{5-[5-(4-dime...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | PubMed | 6.63E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Kansas Curated by ChEMBL | Assay Description Inhibitory effect on human lymphoblast (Molt/4F) thymidylate synthase | J Med Chem 31: 1141-7 (1988) BindingDB Entry DOI: 10.7270/Q2ZS2X3H | |||||||||||
More data for this Ligand-Target Pair |