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US11319299, Example 623

E3L026198
Internal ID: BDB026198
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB026198/BDB026198.sdf
Basic Properties
Compound ID
E3L026198
Internal ID
BDB026198
Molecular formula
C28H33F3N6O3S
Molecular weight
590.672000
Exact mass
590.228695
XLogP
4.2032
TPSA
82.9400
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
Kd unknown 5.57000000 nM
1 activity record(s) imported
InChIKey
FRVACQLTROJXIT-CALCHBBNSA-N
SMILES
C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
Aliases
BDBM553538 (preferred) US11319299, Example 623 (source_name) BDBM553538 (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:BDBM553538 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553538 Open - 10.7270/Q27W6GD6
PubChem CID138541743 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)s3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026198/BDB026198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026198/BDB026198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026198/BDB026198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026198/BDB026198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026198/BDB026198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553538 Kd 5.57 nM Very high DOI: 10.7270/Q27W6GD6 1