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BDBM50339435

E3L053129
Internal ID: BDB053129
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053129/BDB053129.sdf
Basic Properties
Compound ID
E3L053129
Internal ID
BDB053129
Molecular formula
C26H24ClNO3
Molecular weight
433.935000
Exact mass
433.144471
XLogP
5.1271
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 3000.00000000 nM
1 activity record(s) imported
InChIKey
BCVUSPMNVJOVNH-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1
Aliases
BDBM50339435 (preferred) (+/-)-(cis/trans)-2-Benzyl-3-(4-chlorophenyl)-3-(3-hydroxycyclopentoxy)-2,3-dihydroisoindol-1-one (source_name) BDBM50339435 (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:BDBM50339435 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339435 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID11502965 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053129/BDB053129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053129/BDB053129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053129/BDB053129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053129/BDB053129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053129/BDB053129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339435 IC50 3000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1