BDBM50028109 2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-phosphoryloxymethyl)-tetrahydro-furan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethyl}-4-oxo-3,4,5,6,7,8-hexahydro-pyrido[3,2-d]pyrimidin-6-ylmethyl)-amino]-benzoylamino}-pentanedioic acid::CHEMBL3144213::CID44292651::thvmidvlate svnthase inhibitor 2c
SMILES: COP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(CN2C(CNc3ccc(cc3)C(=O)NC(CCC(O)=O)C(O)=O)CCc3nc(N)[nH]c(=O)c23)c(=O)[nH]c1=O
InChI Key: InChIKey=YYLMJAXJQNLSCC-UHFFFAOYSA-K
Data: 2 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/GAR transformylase/AICAR transformylase (Homo sapiens (Human)) | BDBM50028109 (2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...) | 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 | 1.20E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) | J Med Chem 27: 1710-7 (1985) BindingDB Entry DOI: 10.7270/Q2N87BBJ | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thymidylate synthase (Homo sapiens (Human)) | BDBM50028109 (2-{4-[(2-Amino-5-{1-[4-hydroxy-5-(hydroxy-methoxy-...) | 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 | 7.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibitory activity against human thymidylate synthase with variable concentration of dUMP and fixed N5,10-CH2-H4PteGlu (200 uM) | J Med Chem 27: 1710-7 (1985) BindingDB Entry DOI: 10.7270/Q2N87BBJ | |||||||||||
More data for this Ligand-Target Pair |