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US11407721, Example 26

E3L026740
Internal ID: BDB026740
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026740/BDB026740.sdf
Basic Properties
Compound ID
E3L026740
Internal ID
BDB026740
Molecular formula
C25H21Cl2NO4
Molecular weight
470.352000
Exact mass
469.084764
XLogP
5.6781
TPSA
66.8400
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 591.00000000 nM
3 activity record(s) imported
InChIKey
FWZPXOOPTXRDSU-QTJGBDASSA-N
SMILES
O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O
Aliases
BDBM562780 (preferred) US11407721, Example 26 (source_name) BDBM562780 (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:BDBM562780 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562780 Open - 10.7270/Q20P1378
PubChem CID86281778 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026740/BDB026740.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026740/BDB026740.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026740/BDB026740.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026740/BDB026740.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026740/BDB026740.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562780 IC50 3060 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562780 IC50 2780 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562780 IC50 591 nM Moderate DOI: 10.7270/Q20P1378 1