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US11319299, Example 661

E3L026232
Internal ID: BDB026232
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026232/BDB026232.sdf
Basic Properties
Compound ID
E3L026232
Internal ID
BDB026232
Molecular formula
C32H40F4N8O2
Molecular weight
644.718000
Exact mass
644.321035
XLogP
4.3117
TPSA
89.8400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
46 / 5
Activity summary
Kd unknown 3.23000000 nM
1 activity record(s) imported
InChIKey
LVPOPXOSFNEIJZ-OYRHEFFESA-N
SMILES
CC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1
Aliases
BDBM553574 (preferred) US11319299, Example 661 (source_name) BDBM553574 (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:BDBM553574 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553574 Open - 10.7270/Q27W6GD6
PubChem CID137376831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)N1CCN(c2ncc(-c3cc(NC(=O)c4cn(C)c(=O)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026232/BDB026232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026232/BDB026232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026232/BDB026232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026232/BDB026232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026232/BDB026232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553574 Kd 3.23 nM Very high DOI: 10.7270/Q27W6GD6 1