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Vorinostat

E3L000432
Internal ID: BDB000432
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB000432/BDB000432.sdf
Basic Properties
Compound ID
E3L000432
Internal ID
BDB000432
Molecular formula
C14H20N2O3
Molecular weight
264.325000
Exact mass
264.147393
XLogP
2.4711
TPSA
78.4300
HBA / HBD
3 / 3
Rotatable bonds
8
Heavy atoms / rings
19 / 1
Activity summary
Ki > 20000.00000000 nM
1 activity record(s) imported
InChIKey
WAEXFXRVDQXREF-UHFFFAOYSA-N
SMILES
O=C(CCCCCCC(=O)Nc1ccccc1)NO
Aliases
BDBM19149 (preferred) Vorinostat (source_name) BDBM19149 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM19149 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM19149 Open - 10.1021/acs.jmedchem.8b00664 PMID: 30045621
PubChem CID5311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCCCCC(=O)Nc1ccccc1)NO keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000432/BDB000432.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000432/BDB000432.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000432/BDB000432.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000432/BDB000432.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000432/BDB000432.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM19149 Ki >20000 nM Low DOI: 10.1021/acs.jmedchem.8b00664
PMID: 30045621 		1