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Quinone

E3L000581
Internal ID: BDB000581
Activity data available Local docking-ready structure
Dock with P00748 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB000581/BDB000581.sdf
Basic Properties
Compound ID
E3L000581
Internal ID
BDB000581
Molecular formula
C6H4O2
Molecular weight
108.096000
Exact mass
108.021129
XLogP
0.2506
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
8 / 1
Activity summary
IC50 unknown 13900.00000000 nM
2 activity record(s) imported
InChIKey
AZQWKYJCGOJGHM-UHFFFAOYSA-N
SMILES
O=C1C=CC(=O)C=C1
Aliases
BDBM22774 (preferred) Quinone (source_name) BDBM22774 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22774 medium
; target=Coagulation factor XII
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22774 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22774 Open - 10.1021/jm049011j; 10.1016/j.bmcl.2017.03.082 PMID: 15828829; 28400230
PubChem CID4650 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C=CC(=O)C=C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000581/BDB000581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000581/BDB000581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000581/BDB000581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000581/BDB000581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000581/BDB000581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22774 Ki >100000 nM Low DOI: 10.1021/jm049011j
PMID: 15828829 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM22774 IC50 13900 nM Low DOI: 10.1016/j.bmcl.2017.03.082
PMID: 28400230 		1