Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1169.4 BDBM50311126

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)	BDBM50311126 ((1S,4E,6E,8R,9R,10E,12E,14E,20S)-8-((2R,3S,4S,5R,6...) Show SMILES COC[C@@H](CC1O[C@@](O)([C@H](O)C2C[C@H](OC)[C@H](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)OC(C)=O)[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:42.42,45.45,c:19,40,t:22| Show InChI InChI=1S/C61H100O21/c1-31-18-17-19-46(78-41(11)62)48(72-14)26-42(25-44(63)34(4)23-32(2)22-33(3)24-35(5)45(21-20-31)80-59-55(67)54(66)56(74-16)39(9)77-59)57(68)61(70)37(7)52(64)36(6)47(82-61)27-43(30-71-13)79-51-29-60(12,69)58(40(10)76-51)81-50-28-49(73-15)53(65)38(8)75-50/h18,20-24,35-40,42-43,45-59,64-70H,17,19,25-30H2,1-16H3/b21-20+,31-18+,32-22?,33-24+,34-23?/t35-,36+,37-,38-,39+,40+,42?,43-,45-,46+,47?,48+,49-,50+,51+,52+,53-,54+,55+,56+,57-,58+,59+,60+,61-/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	800	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