< Back to small molecule database

BDBM628688

E3L031476
Internal ID: BDB031476
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031476/BDB031476.sdf
Basic Properties
Compound ID
E3L031476
Internal ID
BDB031476
Molecular formula
C26H25Cl2N3O4
Molecular weight
514.409000
Exact mass
513.122212
XLogP
4.2355
TPSA
91.7600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 120.00000000 nM
1 activity record(s) imported
InChIKey
LQUNNAHDMRTLOQ-FXDYGKIASA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CNC(C)=O)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628688 (preferred) N-{2-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-1-methoxy-3-oxo-2,3-dihydro-1H-isoindol-5-yl]-2-hydroxypropyl}acetamide (source_name) BDBM628688 (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:BDBM628688 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628688 Open - 10.7270/Q2FJ2MZX
PubChem CID135282665 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(O)CNC(C)=O)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031476/BDB031476.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031476/BDB031476.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031476/BDB031476.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031476/BDB031476.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031476/BDB031476.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628688 IC50 120 nM Moderate DOI: 10.7270/Q2FJ2MZX 1