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BDBM628602

E3L031404
Internal ID: BDB031404
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031404/BDB031404.sdf
Basic Properties
Compound ID
E3L031404
Internal ID
BDB031404
Molecular formula
C25H24Cl2N2O4
Molecular weight
487.383000
Exact mass
486.111313
XLogP
4.4818
TPSA
82.8900
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
MEKDRXZAXUKWMV-RUZDIDTESA-N
SMILES
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1
Aliases
BDBM628602 (preferred) (3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-(2-hydroxyethoxy)-6-(2-hydroxypropan-2-yl)-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628602 (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:BDBM628602 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628602 Open - 10.7270/Q2FJ2MZX
PubChem CID135282424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031404/BDB031404.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031404/BDB031404.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031404/BDB031404.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031404/BDB031404.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031404/BDB031404.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628602 IC50 23 nM High DOI: 10.7270/Q2FJ2MZX 1