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Menadione

E3L000753
Internal ID: BDB000753
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB000753/BDB000753.sdf
Basic Properties
Compound ID
E3L000753
Internal ID
BDB000753
Molecular formula
C11H8O2
Molecular weight
172.183000
Exact mass
172.052429
XLogP
2.0119
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
13 / 2
Activity summary
IC50 unknown 290000.00000000 nM
1 activity record(s) imported
InChIKey
MJVAVZPDRWSRRC-UHFFFAOYSA-N
SMILES
CC1=CC(=O)c2ccccc2C1=O
Aliases
BDBM24778 (preferred) Menadione (source_name) BDBM24778 (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:BDBM24778 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM24778 Open - 10.1038/nchembio.2007.43 PMID: 17948018
PubChem CID4055 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1=CC(=O)c2ccccc2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000753/BDB000753.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000753/BDB000753.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000753/BDB000753.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000753/BDB000753.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000753/BDB000753.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM24778 IC50 290000 nM Low DOI: 10.1038/nchembio.2007.43
PMID: 17948018 		1