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US11319299, Example 265

E3L025874
Internal ID: BDB025874
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB025874/BDB025874.sdf
Basic Properties
Compound ID
E3L025874
Internal ID
BDB025874
Molecular formula
C29H34ClFN6O3
Molecular weight
569.081000
Exact mass
568.236495
XLogP
4.5624
TPSA
83.0600
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
Kd unknown 28.00000000 nM
1 activity record(s) imported
InChIKey
PUAAPKUZSJEOAK-KDURUIRLSA-N
SMILES
COc1cc(Cl)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1
Aliases
BDBM553211 (preferred) US11319299, Example 265 (source_name) BDBM553211 (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:BDBM553211 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM553211 Open - 10.7270/Q27W6GD6
PubChem CID137376793 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(Cl)cc(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2C[C@@H](C)N(C)[C@@H](C)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025874/BDB025874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025874/BDB025874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025874/BDB025874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025874/BDB025874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025874/BDB025874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM553211 Kd 28 nM High DOI: 10.7270/Q27W6GD6 1