< Back to small molecule database

BDBM111551

E3L004477
Internal ID: BDB004477
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004477/BDB004477.sdf
Basic Properties
Compound ID
E3L004477
Internal ID
BDB004477
Molecular formula
C27H25Cl2NO3
Molecular weight
482.407000
Exact mass
481.121149
XLogP
6.2006
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8800.00000000 nM
1 activity record(s) imported
InChIKey
IYUMLCRMDKLSQE-UHFFFAOYSA-N
SMILES
CC(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM111551 (preferred) 3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]isoindol-1-one (source_name) BDBM111551 (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:BDBM111551 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111551 Open - 10.7270/Q27D2STZ
PubChem CID58433773 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004477/BDB004477.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004477/BDB004477.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004477/BDB004477.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004477/BDB004477.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004477/BDB004477.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111551 IC50 8800 nM Low DOI: 10.7270/Q27D2STZ 1