Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1127.3 BDBM50311122

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)	BDBM50311122 (Apoptolidin A | CHEMBL1077464) Show SMILES COC[C@@H](CC1O[C@@](O)([C@H](O)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:43.43,46.46,c:20,41,t:23| Show InChI InChI=1S/C59H98O20/c1-30-17-16-18-42(60)46(70-13)25-40(24-43(61)33(4)22-31(2)21-32(3)23-34(5)44(20-19-30)77-57-53(65)52(64)54(72-15)38(9)75-57)55(66)59(68)36(7)50(62)35(6)45(79-59)26-41(29-69-12)76-49-28-58(11,67)56(39(10)74-49)78-48-27-47(71-14)51(63)37(8)73-48/h17,19-23,34-42,44-57,60,62-68H,16,18,24-29H2,1-15H3/b20-19+,30-17+,31-21?,32-23+,33-22?/t34-,35+,36-,37-,38+,39+,40?,41-,42+,44-,45?,46+,47-,48+,49+,50+,51-,52+,53+,54+,55-,56+,57+,58+,59-/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	700	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