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US11319299, Example 727

E3L026297
Internal ID: BDB026297
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026297/BDB026297.sdf
Basic Properties
Compound ID
E3L026297
Internal ID
BDB026297
Molecular formula
C29H33F5N4O3
Molecular weight
580.598000
Exact mass
580.247282
XLogP
6.0103
TPSA
65.1200
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 4
Activity summary
Kd unknown 2.46000000 nM
1 activity record(s) imported
InChIKey
FPHQKXFJUXCMGE-SFHVURJKSA-N
SMILES
CC(C)OC(=O)N1CC=C(c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)CC1
Aliases
BDBM553639 (preferred) US11319299, Example 727 (source_name) BDBM553639 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P61964 WDR5;BIG3
WD repeat-containing protein 5		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM553639 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553639 Open - 10.7270/Q27W6GD6
PubChem CID138551674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)OC(=O)N1CC=C(c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026297/BDB026297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026297/BDB026297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026297/BDB026297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026297/BDB026297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026297/BDB026297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553639 Kd 2.46 nM Very high DOI: 10.7270/Q27W6GD6 1