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US11407721, Example 6

E3L026724
Internal ID: BDB026724
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026724/BDB026724.sdf
Basic Properties
Compound ID
E3L026724
Internal ID
BDB026724
Molecular formula
C24H20Br2FNO2
Molecular weight
533.235000
Exact mass
530.984481
XLogP
6.2330
TPSA
29.5400
HBA / HBD
2 / 0
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 1750.00000000 nM
3 activity record(s) imported
InChIKey
ZOPUXVMFTFLAOX-XPWALMASSA-N
SMILES
CN1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1
Aliases
BDBM562759 (preferred) US11407721, Example 6 (source_name) BDBM562759 (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:BDBM562759 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562759 Open - 10.7270/Q20P1378
PubChem CID86281117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C(=O)[C@@H](Cc2ccc(F)cc2)O[C@H](c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026724/BDB026724.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026724/BDB026724.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026724/BDB026724.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026724/BDB026724.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026724/BDB026724.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562759 IC50 9830 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562759 IC50 1750 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562759 IC50 10000 nM Low DOI: 10.7270/Q20P1378 1