< Back to small molecule database

BDBM50339379

E3L053075
Internal ID: BDB053075
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053075/BDB053075.sdf
Basic Properties
Compound ID
E3L053075
Internal ID
BDB053075
Molecular formula
C27H25Cl2NO3
Molecular weight
482.407000
Exact mass
481.121149
XLogP
6.2006
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 8800.00000000 nM
1 activity record(s) imported
InChIKey
IYUMLCRMDKLSQE-XZATXCMXSA-N
SMILES
C[C@H](c1ccc(Cl)cc1)N1C(=O)c2ccccc2C1(OCC1(CO)CC1)c1ccc(Cl)cc1
Aliases
BDBM50339379 (preferred) (+/-)-3-(4-Chlorophenyl)-2-((R)-1-(4-chlorophenyl)ethyl)-3-((1-(hydroxymethyl)cyclopropyl)methoxy)isoindolin-1-one (source_name) BDBM50339379 (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:BDBM50339379 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339379 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51350894 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(OCC1(CO)CC1)c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053075/BDB053075.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053075/BDB053075.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053075/BDB053075.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053075/BDB053075.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053075/BDB053075.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339379 IC50 8800 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1