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BDBM50339403

E3L053098
Internal ID: BDB053098
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053098/BDB053098.sdf
Basic Properties
Compound ID
E3L053098
Internal ID
BDB053098
Molecular formula
C22H19ClN2O2
Molecular weight
378.859000
Exact mass
378.113506
XLogP
3.8141
TPSA
66.5600
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 6200.00000000 nM
1 activity record(s) imported
InChIKey
TXYQCSRWSKEAES-UHFFFAOYSA-N
SMILES
Nc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339403 (preferred) 2-(4-Aminophenethyl)-3-(4-chlorophenyl)-3-hydroxyisoindolin-1-one (source_name) BDBM50339403 (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:BDBM50339403 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339403 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51349838 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(CCN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053098/BDB053098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053098/BDB053098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053098/BDB053098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053098/BDB053098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053098/BDB053098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339403 IC50 6200 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1