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BDBM628781

E3L031495
Internal ID: BDB031495
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB031495/BDB031495.sdf
Basic Properties
Compound ID
E3L031495
Internal ID
BDB031495
Molecular formula
C30H30Cl2FN3O4
Molecular weight
586.491000
Exact mass
585.159740
XLogP
5.4970
TPSA
82.9700
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 1.10000000 nM
1 activity record(s) imported
InChIKey
LNMLPCBQBMWPBU-BDCODIICSA-N
SMILES
CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1
Aliases
BDBM628781 (preferred) (3R)-6-[1-(1-acetylpiperidin-4-yl)-1-hydroxyethyl]-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-4-fluoro-3-methoxy-2,3-dihydro-1H-isoindol-1-one (source_name) BDBM628781 (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:BDBM628781 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM628781 Open - 10.7270/Q2FJ2MZX
PubChem CID135282617 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@]1(c2ccc(Cl)cc2)c2c(F)cc(C(C)(O)C3CCN(C(C)=O)CC3)cc2C(=O)N1Cc1ccc(Cl)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB031495/BDB031495.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB031495/BDB031495.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB031495/BDB031495.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB031495/BDB031495.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB031495/BDB031495.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM628781 IC50 1.1 nM Very high DOI: 10.7270/Q2FJ2MZX 1