Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1141.4 BDBM50311129

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 1 hit in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
ATP synthase subunit beta, mitochondrial (Saccharomyces cerevisiae)	BDBM50311129 ((2E,4E,6E,8R,9R,10E,12E,16S,17S)-9-((2R,3S,4S,5R,6...) Show SMILES COC[C@@H](CC1O[C@@](O)([C@H](OC)C2C[C@H](OC)[C@@H](O)CC\C=C(/C)\C=C\[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3O)[C@H](C)\C=C(C)\C=C(C)C=C(C)C(=O)C2)[C@H](C)[C@@H](O)[C@H]1C)O[C@H]1C[C@](C)(O)[C@@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1 |r,w:44.44,47.47,c:21,42,t:24| Show InChI InChI=1S/C60H100O20/c1-31-18-17-19-43(61)47(70-13)26-41(25-44(62)34(4)23-32(2)22-33(3)24-35(5)45(21-20-31)78-58-54(66)53(65)55(72-15)39(9)76-58)57(73-16)60(68)37(7)51(63)36(6)46(80-60)27-42(30-69-12)77-50-29-59(11,67)56(40(10)75-50)79-49-28-48(71-14)52(64)38(8)74-49/h18,20-24,35-43,45-58,61,63-68H,17,19,25-30H2,1-16H3/b21-20+,31-18+,32-22?,33-24+,34-23?/t35-,36+,37-,38-,39+,40+,41?,42-,43+,45-,46?,47+,48-,49+,50+,51+,52-,53+,54+,55+,56+,57-,58+,59+,60-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of yeast mitochondrial F0F1-ATPase				J Nat Prod 72: 1864-9 (2009) Article DOI: 10.1021/np9004932 BindingDB Entry DOI: 10.7270/Q2QC03M7
					More data for this Ligand-Target Pair