< Back to small molecule database

BDBM43399

E3L002192
Internal ID: BDB002192
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002192/BDB002192.sdf
Basic Properties
Compound ID
E3L002192
Internal ID
BDB002192
Molecular formula
C21H19NO4
Molecular weight
349.386000
Exact mass
349.131408
XLogP
3.6936
TPSA
74.6800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
UIKDDODRJJDDNG-WQRHYEAKSA-N
SMILES
CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
Aliases
BDBM43399 (preferred) 2-(4-Diethylamino-benzylidene)-1,3-dioxo-indan-5-carboxylic acid (source_name) BDBM43399 (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:BDBM43399 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43399 Open - 10.7270/Q21J984Z; 10.7270/Q2G73C3D
PubChem CID741765 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc(/C=C2/C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002192/BDB002192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002192/BDB002192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002192/BDB002192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002192/BDB002192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002192/BDB002192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43399 EC50 60 nM High DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43399 EC50 70 nM High DOI: 10.7270/Q21J984Z 1