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BDBM111524

E3L004450
Internal ID: BDB004450
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004450/BDB004450.sdf
Basic Properties
Compound ID
E3L004450
Internal ID
BDB004450
Molecular formula
C26H23BrN2O5
Molecular weight
523.383000
Exact mass
522.079034
XLogP
5.0035
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 368.00000000 nM
1 activity record(s) imported
InChIKey
KSZOHBQHYUKXSF-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM111524 (preferred) 3-(4-Bromophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one (source_name) BDBM111524 (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:BDBM111524 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111524 Open - 10.7270/Q27D2STZ
PubChem CID58433776 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004450/BDB004450.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004450/BDB004450.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004450/BDB004450.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004450/BDB004450.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004450/BDB004450.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111524 IC50 368 nM Moderate DOI: 10.7270/Q27D2STZ 1