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US11319299, Example 217

E3L025831
Internal ID: BDB025831
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025831/BDB025831.sdf
Basic Properties
Compound ID
E3L025831
Internal ID
BDB025831
Molecular formula
C27H29F3N6O3
Molecular weight
542.562000
Exact mass
542.225323
XLogP
3.8750
TPSA
99.5700
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 4
Activity summary
Kd unknown 4.32000000 nM
1 activity record(s) imported
InChIKey
UOYZNLPMXQNDOB-HNNXBMFYSA-N
SMILES
CC(=O)Nc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1
Aliases
BDBM553168 (preferred) US11319299, Example 217 (source_name) BDBM553168 (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:BDBM553168 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553168 Open - 10.7270/Q27W6GD6
PubChem CID138551533 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)F)c(N3CCN(C)[C@@H](C)C3)cc2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025831/BDB025831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025831/BDB025831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025831/BDB025831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025831/BDB025831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025831/BDB025831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553168 Kd 4.32 nM Very high DOI: 10.7270/Q27W6GD6 1