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US11319299, Example 209

E3L025823
Internal ID: BDB025823
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025823/BDB025823.sdf
Basic Properties
Compound ID
E3L025823
Internal ID
BDB025823
Molecular formula
C29H33F4N5O4
Molecular weight
591.606000
Exact mass
591.246867
XLogP
4.4115
TPSA
88.9300
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 4
Activity summary
Kd unknown 9.53000000 nM
1 activity record(s) imported
InChIKey
QZBGZIATYPDSKW-HDICACEKSA-N
SMILES
COCCOc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1
Aliases
BDBM553160 (preferred) US11319299, Example 209 (source_name) BDBM553160 (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:BDBM553160 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553160 Open - 10.7270/Q27W6GD6
PubChem CID137376753 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)(F)F)c(N3C[C@@H](C)N(C)[C@@H](C)C3)cc2F)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025823/BDB025823.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025823/BDB025823.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025823/BDB025823.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025823/BDB025823.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025823/BDB025823.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553160 Kd 9.53 nM Very high DOI: 10.7270/Q27W6GD6 1