< Back to small molecule database

BDBM628649

E3L031447
Internal ID: BDB031447
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031447/BDB031447.sdf
Basic Properties
Compound ID
E3L031447
Internal ID
BDB031447
Molecular formula
C27H28Cl2N2O4
Molecular weight
515.437000
Exact mass
514.142613
XLogP
5.2604
TPSA
82.8900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 140.00000000 nM
1 activity record(s) imported
InChIKey
VODYQLSIAFFNDN-HHHXNRCGSA-N
SMILES
CC(C)(O)CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628649 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-(2-hydroxy-2-methylpropoxy)-6-(2-hydroxypropan-2-yl)-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628649 (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:BDBM628649 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628649 Open - 10.7270/Q2FJ2MZX
PubChem CID135282871 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031447/BDB031447.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031447/BDB031447.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031447/BDB031447.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031447/BDB031447.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031447/BDB031447.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628649 IC50 140 nM Moderate DOI: 10.7270/Q2FJ2MZX 1