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BDBM111560

E3L004484
Internal ID: BDB004484
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004484/BDB004484.sdf
Basic Properties
Compound ID
E3L004484
Internal ID
BDB004484
Molecular formula
C28H26ClNO4
Molecular weight
475.972000
Exact mass
475.155036
XLogP
5.1888
TPSA
66.8400
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 17000.00000000 nM
2 activity record(s) imported
InChIKey
WULBLTKPZRXNEO-UHFFFAOYSA-N
SMILES
CC(=O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM111560 (preferred) 2-[(4-Acetylphenyl)methyl]-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (source_name) BDBM111560 (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:BDBM111560 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111560 Open - 10.7270/Q27D2STZ; 10.1021/jm1011929 PMID: 21314128
PubChem CID51351127 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004484/BDB004484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004484/BDB004484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004484/BDB004484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004484/BDB004484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004484/BDB004484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111560 IC50 17000 nM Low DOI: 10.7270/Q27D2STZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111560 IC50 17000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1