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US11407721, Example 9

E3L026727
Internal ID: BDB026727
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB026727/BDB026727.sdf
Basic Properties
Compound ID
E3L026727
Internal ID
BDB026727
Molecular formula
C25H23Br2NO3
Molecular weight
545.271000
Exact mass
543.004468
XLogP
6.1025
TPSA
38.7700
HBA / HBD
3 / 0
Rotatable bonds
5
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 2140.00000000 nM
2 activity record(s) imported
InChIKey
FCOPQZKTHYVUEK-TZRRMPRUSA-N
SMILES
COc1cccc(C[C@H]2O[C@H](c3ccc(Br)cc3)[C@H](c3ccc(Br)cc3)N(C)C2=O)c1
Aliases
BDBM562762 (preferred) US11407721, Example 9 (source_name) BDBM562762 (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:BDBM562762 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562762 Open - 10.7270/Q20P1378
PubChem CID86281253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(C[C@H]2O[C@H](c3ccc(Br)cc3)[C@H](c3ccc(Br)cc3)N(C)C2=O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026727/BDB026727.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026727/BDB026727.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026727/BDB026727.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026727/BDB026727.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026727/BDB026727.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562762 IC50 2140 nM Low DOI: 10.7270/Q20P1378 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM562762 IC50 36400 nM Low DOI: 10.7270/Q20P1378 1