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BDBM50069795

E3L045325
Internal ID: BDB045325
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045325/BDB045325.sdf
Basic Properties
Compound ID
E3L045325
Internal ID
BDB045325
Molecular formula
C37H42Cl2N2O7S
Molecular weight
729.723000
Exact mass
728.208978
XLogP
7.7844
TPSA
130.0800
HBA / HBD
6 / 2
Rotatable bonds
11
Heavy atoms / rings
49 / 5
Activity summary
IC50 unknown 0.18000000 nM
1 activity record(s) imported
InChIKey
WAIDWBATMDUNPX-VUZLJUQZSA-N
SMILES
COc1cc(C(=O)O)ccc1NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O
Aliases
BDBM50069795 (preferred) BDBM50069795 (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:BDBM50069795 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069795 Open - 10.1021/jm501550p PMID: 25384157
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)O)ccc1NC(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045325/BDB045325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045325/BDB045325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045325/BDB045325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045325/BDB045325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045325/BDB045325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069795 IC50 0.18 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1