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BDBM43395

E3L002188
Internal ID: BDB002188
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002188/BDB002188.sdf
Basic Properties
Compound ID
E3L002188
Internal ID
BDB002188
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 50.00000000 nM
3 activity record(s) imported
InChIKey
UIKDDODRJJDDNG-WOJGMQOQSA-N
SMILES
CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
Aliases
BDBM43395 (preferred) (2E)-2-[[4-(diethylamino)phenyl]methylidene]-1,3-dioxoindene-5-carboxylic acid (source_name) BDBM43395 (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:BDBM43395 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43395 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID741762 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/BDB002188/BDB002188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002188/BDB002188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002188/BDB002188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002188/BDB002188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002188/BDB002188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43395 EC50 100 nM High DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43395 EC50 50 nM High DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43395 EC50 215670 nM Low DOI: 10.7270/Q2KW5DG0 1