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BDBM50339351

E3L053047
Internal ID: BDB053047
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053047/BDB053047.sdf
Basic Properties
Compound ID
E3L053047
Internal ID
BDB053047
Molecular formula
C27H24ClNO3
Molecular weight
445.946000
Exact mass
445.144471
XLogP
5.2115
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1400.00000000 nM
2 activity record(s) imported
InChIKey
GQWCFDLMBXJXGH-ASPAYWPZSA-N
SMILES
Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339351 (preferred) (+/-)-cis-3-(4-Chlorophenyl)-3-(4-hydroxycyclopent-2-enyloxy)-2-(4-methylbenzyl)isoindolin-1-one (source_name) BDBM50339351 (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:BDBM50339351 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339351 Open - 10.7270/Q27D2STZ; 10.1021/jm1011929 PMID: 21314128
PubChem CID44595320 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053047/BDB053047.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053047/BDB053047.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053047/BDB053047.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053047/BDB053047.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053047/BDB053047.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339351 IC50 1400 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339351 IC50 1400 nM Low DOI: 10.7270/Q27D2STZ 1