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Acetyl Isogambogic Acid

E3L056404
Internal ID: BDB056404
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB056404/BDB056404.sdf
Basic Properties
Compound ID
E3L056404
Internal ID
BDB056404
Molecular formula
C40H46O9
Molecular weight
670.799000
Exact mass
670.314183
XLogP
7.4590
TPSA
125.4300
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
49 / 7
Activity summary
IC50 unknown 5400.00000000 nM
1 activity record(s) imported
InChIKey
REDMIYQFNIRTDF-AKZXAPPFSA-N
SMILES
CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@@]15O3)OC(C)(CCC=C(C)C)C=C2
Aliases
BDBM50442907 (preferred) Acetyl Isogambogic Acid (source_name) BDBM50442907 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50442907 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50442907 Open - 10.1021/acschembio.7b00543 PMID: 28836754
PubChem CID6857789 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@@]15O3)OC(C)(CCC=C(C)C)C=C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056404/BDB056404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056404/BDB056404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056404/BDB056404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056404/BDB056404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056404/BDB056404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50442907 IC50 5400 nM Low DOI: 10.1021/acschembio.7b00543
PMID: 28836754 		1