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US11407721, Example 11

E3L026728
Internal ID: BDB026728
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026728/BDB026728.sdf
Basic Properties
Compound ID
E3L026728
Internal ID
BDB026728
Molecular formula
C17H15Cl2NO2
Molecular weight
336.218000
Exact mass
335.047984
XLogP
4.2644
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 11700.00000000 nM
2 activity record(s) imported
InChIKey
ZUYDNBDMQAEZPD-BHWOMJMDSA-N
SMILES
CN1C(=O)COC(c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1
Aliases
BDBM562764 (preferred) US11407721, Example 11 (source_name) BDBM562764 (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:BDBM562764 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562764 Open - 10.7270/Q20P1378
PubChem CID90372038 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)COC(c2cccc(Cl)c2)[C@@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026728/BDB026728.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026728/BDB026728.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026728/BDB026728.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026728/BDB026728.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026728/BDB026728.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562764 IC50 11700 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562764 IC50 41200 nM Low DOI: 10.7270/Q20P1378 1