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US11319299, Example 381

E3L025969
Internal ID: BDB025969
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025969/BDB025969.sdf
Basic Properties
Compound ID
E3L025969
Internal ID
BDB025969
Molecular formula
C32H38F5N7O
Molecular weight
631.694000
Exact mass
631.305800
XLogP
5.7505
TPSA
67.8400
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
45 / 5
Activity summary
Kd unknown 0.31000000 nM
1 activity record(s) imported
InChIKey
DYHKUOKFQBAXGE-FXELSEDVSA-N
SMILES
C[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)N1C
Aliases
BDBM553307 (preferred) US11319299, Example 381 (source_name) BDBM553307 (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:BDBM553307 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553307 Open - 10.7270/Q27W6GD6
PubChem CID137376815 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ncc(-c3cc(NC(=O)c4ccc(F)cc4C(F)(F)F)c(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3F)cn2)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025969/BDB025969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025969/BDB025969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025969/BDB025969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025969/BDB025969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025969/BDB025969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553307 Kd 0.31 nM Very high DOI: 10.7270/Q27W6GD6 1