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Hexylitaconic Acid

E3L057576
Internal ID: BDB057576
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB057576/BDB057576.sdf
Basic Properties
Compound ID
E3L057576
Internal ID
BDB057576
Molecular formula
C11H18O4
Molecular weight
214.261000
Exact mass
214.120509
XLogP
2.2984
TPSA
74.6000
HBA / HBD
2 / 2
Rotatable bonds
8
Heavy atoms / rings
15 / 0
Activity summary
IC50 unknown 233000.00000000 nM
1 activity record(s) imported
InChIKey
HKMDCNSGDQBQLI-UHFFFAOYSA-N
SMILES
C=C(C(=O)O)C(CCCCCC)C(=O)O
Aliases
BDBM50475573 (preferred) Hexylitaconic Acid (source_name) BDBM50475573 (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:BDBM50475573 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50475573 Open - 10.1016/j.bmcl.2005.09.052 PMID: 16246554
PubChem CID11447214 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C(C(=O)O)C(CCCCCC)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057576/BDB057576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057576/BDB057576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057576/BDB057576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057576/BDB057576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057576/BDB057576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50475573 IC50 233000 nM Low DOI: 10.1016/j.bmcl.2005.09.052
PMID: 16246554 		1