< Back to small molecule database

BDBM50434283

E3L055954
Internal ID: BDB055954
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB055954/BDB055954.sdf
Basic Properties
Compound ID
E3L055954
Internal ID
BDB055954
Molecular formula
C40H49Cl2N5O4
Molecular weight
734.769000
Exact mass
733.316160
XLogP
7.1790
TPSA
77.9200
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
51 / 6
Activity summary
IC50 unknown 18.00000000 nM
1 activity record(s) imported
InChIKey
DJZBZZRLUQDRII-IOLBBIBUSA-N
SMILES
CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1
Aliases
BDBM50434283 (preferred) BDBM50434283 (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:BDBM50434283 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434283 Open - 10.1021/ml4000657 PMID: 24900694
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055954/BDB055954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055954/BDB055954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055954/BDB055954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055954/BDB055954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055954/BDB055954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50434283 IC50 18 nM High DOI: 10.1021/ml4000657
PMID: 24900694 		1