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US8618158, Ncl-00016656

E3L004489
Internal ID: BDB004489
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004489/BDB004489.sdf
Basic Properties
Compound ID
E3L004489
Internal ID
BDB004489
Molecular formula
C26H24N2O5
Molecular weight
444.487000
Exact mass
444.168522
XLogP
4.2410
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8300.00000000 nM
1 activity record(s) imported
InChIKey
AYKWZUFNBYBYBG-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM111566 (preferred) US8618158, Ncl-00016656 (source_name) BDBM111566 (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:BDBM111566 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111566 Open - 10.7270/Q27D2STZ
PubChem CID58433791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004489/BDB004489.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004489/BDB004489.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004489/BDB004489.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004489/BDB004489.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004489/BDB004489.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111566 IC50 8300 nM Low DOI: 10.7270/Q27D2STZ 1