BDBM50322744 CHEMBL1171454::clematomandshurica saponin C
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O[C@@H]9OC[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@@H](O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChI Key: InChIKey=FICAKDVNAHFTMY-JYHFIEJESA-N
Data: 2 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cyclooxygenase (Homo sapiens (Human)) | BDBM50322744 (CHEMBL1171454 | clematomandshurica saponin C) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Health Science Center Curated by ChEMBL | Assay Description Inhibition of COX2 by microplate reader | J Nat Prod 73: 1234-9 (2010) Article DOI: 10.1021/np100057y BindingDB Entry DOI: 10.7270/Q26Q1XF3 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cyclooxygenase-1 (COX-1) (Homo sapiens (Human)) | BDBM50322744 (CHEMBL1171454 | clematomandshurica saponin C) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase CHEMBL MCE KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >5.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Health Science Center Curated by ChEMBL | Assay Description Inhibition of COX1 by microplate reader | J Nat Prod 73: 1234-9 (2010) Article DOI: 10.1021/np100057y BindingDB Entry DOI: 10.7270/Q26Q1XF3 | |||||||||||
More data for this Ligand-Target Pair |