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BDBM111519

E3L004445
Internal ID: BDB004445
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004445/BDB004445.sdf
Basic Properties
Compound ID
E3L004445
Internal ID
BDB004445
Molecular formula
C26H25Cl2NO3
Molecular weight
470.396000
Exact mass
469.121149
XLogP
6.2006
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 869.00000000 nM
1 activity record(s) imported
InChIKey
FZKHQGZQDYPRLF-MDYZWHIJSA-N
SMILES
C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1
Aliases
BDBM111519 (preferred) (+/-)-(S)-3-(4-Chlorophenyl)-2-[1-(4-chlorophenyl)ethyl]-3-(4-hydroxybutoxy)-2,3-dihydroisoindol-1-one (source_name) BDBM111519 (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:BDBM111519 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM111519 Open - 10.7270/Q27D2STZ
PubChem CID51350512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCCCCO)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004445/BDB004445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004445/BDB004445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004445/BDB004445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004445/BDB004445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004445/BDB004445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM111519 IC50 869 nM Moderate DOI: 10.7270/Q27D2STZ 1