< Back to small molecule database

BDBM50339438

E3L053132
Internal ID: BDB053132
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053132/BDB053132.sdf
Basic Properties
Compound ID
E3L053132
Internal ID
BDB053132
Molecular formula
C27H23ClN2O3
Molecular weight
458.945000
Exact mass
458.139720
XLogP
4.9988
TPSA
73.5600
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
BHESVQHCNZWXAO-ASPAYWPZSA-N
SMILES
N#Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2CC[C@@H](O)C2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339438 (preferred) 4-[[1-(4-chlorophenyl)-1-[(1S,3R)-3-hydroxycyclopentyl]oxy-3-oxoisoindol-2-yl]methyl]benzonitrile (source_name) BDBM50339438 (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:BDBM50339438 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339438 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID53322938 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2CC[C@@H](O)C2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053132/BDB053132.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053132/BDB053132.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053132/BDB053132.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053132/BDB053132.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053132/BDB053132.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339438 IC50 2300 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1