Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 1231.5 BDBM50311123

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)	BDBM50311123 ((2R,3S,4R,5R,6S)-2-((1R,2E,4E,8S,9S,14E,16E,18E,20...) 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]3OC(=O)c3ccccc3)[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:54.55,51.52,c:20,50,t:23| Show InChI InChI=1S/C66H102O21/c1-35-20-19-23-48(67)52(77-13)30-46(29-49(68)38(4)27-36(2)26-37(3)28-39(5)50(25-24-35)84-64-60(58(71)59(79-15)43(9)82-64)86-63(73)45-21-17-16-18-22-45)61(72)66(75)41(7)56(69)40(6)51(87-66)31-47(34-76-12)83-55-33-65(11,74)62(44(10)81-55)85-54-32-53(78-14)57(70)42(8)80-54/h16-18,20-22,24-28,39-44,46-48,50-62,64,67,69-72,74-75H,19,23,29-34H2,1-15H3/b25-24+,35-20+,36-26?,37-28+,38-27?/t39-,40+,41-,42-,43+,44+,46?,47-,48+,50-,51?,52+,53-,54+,55+,56+,57-,58-,59+,60+,61-,62+,64+,65+,66-/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	300	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