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BDBM50339440

E3L053134
Internal ID: BDB053134
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053134/BDB053134.sdf
Basic Properties
Compound ID
E3L053134
Internal ID
BDB053134
Molecular formula
C26H21Cl2NO3
Molecular weight
466.364000
Exact mass
465.089849
XLogP
5.5565
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
MJJNPXJROOAUIR-SGNGHUOJSA-N
SMILES
O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1
Aliases
BDBM50339440 (preferred) (+/-)-cis-3-(4-Chlorophenyl)-3-(4-hydroxycyclopent-2-enyloxy)-2-(4-chlorobenzyl)isoindolin-1-one (source_name) BDBM50339440 (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:BDBM50339440 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339440 Open - 10.7270/Q27D2STZ; 10.1021/jm1011929 PMID: 21314128
PubChem CID44595318 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(O[C@H]2C=C[C@@H](O)C2)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053134/BDB053134.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053134/BDB053134.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053134/BDB053134.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053134/BDB053134.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053134/BDB053134.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339440 IC50 1500 nM Low DOI: 10.7270/Q27D2STZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339440 IC50 1500 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1