< Back to small molecule database

BDBM50339385

E3L053081
Internal ID: BDB053081
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053081/BDB053081.sdf
Basic Properties
Compound ID
E3L053081
Internal ID
BDB053081
Molecular formula
C28H26ClNO5
Molecular weight
491.971000
Exact mass
491.149951
XLogP
4.7728
TPSA
76.0700
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
KIMKMRJYCPNWNM-UHFFFAOYSA-N
SMILES
COC(=O)c1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339385 (preferred) Methyl 4-[[1-(4-chlorophenyl)-1-[[1-(hydroxymethyl)cyclopropyl]methoxy]-3-oxoisoindol-2-yl]methyl]benzoate (source_name) BDBM50339385 (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:BDBM50339385 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339385 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51351005 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=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/BDB053081/BDB053081.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053081/BDB053081.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053081/BDB053081.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053081/BDB053081.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053081/BDB053081.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339385 IC50 >20000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1