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BDBM50016468

E3L043929
Internal ID: BDB043929
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043929/BDB043929.sdf
Basic Properties
Compound ID
E3L043929
Internal ID
BDB043929
Molecular formula
C21H23NO3
Molecular weight
337.419000
Exact mass
337.167794
XLogP
4.7569
TPSA
47.5600
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
Ki unknown 230.00000000 nM
2 activity record(s) imported
InChIKey
CODRRTHDNKXPKO-QGOAFFKASA-N
SMILES
CCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OCCC)c1
Aliases
BDBM50016468 (preferred) (3E)-3-[(2,4-dipropoxyphenyl)methylidene]-2,3-dihydro-1H-indol-2-one (source_name) BDBM50016468 (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:BDBM50016468 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50016468 Open - 10.1016/j.ejmech.2014.05.027 PMID: 24852275
PubChem CID2487662 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOc1ccc(/C=C2/C(=O)Nc3ccccc32)c(OCCC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043929/BDB043929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043929/BDB043929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043929/BDB043929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043929/BDB043929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043929/BDB043929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50016468 Ki 230 nM Moderate DOI: 10.1016/j.ejmech.2014.05.027
PMID: 24852275 		2 source records