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BDBM50339356

E3L053052
Internal ID: BDB053052
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053052/BDB053052.sdf
Basic Properties
Compound ID
E3L053052
Internal ID
BDB053052
Molecular formula
C26H23ClN2O3
Molecular weight
446.934000
Exact mass
446.139720
XLogP
4.8579
TPSA
73.5600
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3500.00000000 nM
1 activity record(s) imported
InChIKey
KQQJPJXXBGQESJ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN2C(=O)c3ccccc3C2(OCCCCO)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339356 (preferred) (+/-)-4-[1-(4-Chlorophenyl)-1-(4-hydroxybutoxy)-3-oxo-1,3-dihydroisoindol-2-ylmethyl]benzonitrile (source_name) BDBM50339356 (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:BDBM50339356 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339356 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID44595461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(CN2C(=O)c3ccccc3C2(OCCCCO)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053052/BDB053052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053052/BDB053052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053052/BDB053052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053052/BDB053052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053052/BDB053052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339356 IC50 3500 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1