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US11174250, Example 118

E3L022598
Internal ID: BDB022598
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022598/BDB022598.sdf
Basic Properties
Compound ID
E3L022598
Internal ID
BDB022598
Molecular formula
C30H33F4N5O3
Molecular weight
587.618000
Exact mass
587.251953
XLogP
4.8175
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
42 / 5
Activity summary
Kd unknown 6.00000000 nM
1 activity record(s) imported
InChIKey
GTOLGZZOPRZMBN-KDURUIRLSA-N
SMILES
C[C@@H]1CN(c2ccc(-c3ccc(N4CCOCC4)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
Aliases
BDBM525700 (preferred) US11174250, Example 118 (source_name) BDBM525700 (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:BDBM525700 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525700 Open - 10.7270/Q2C53Q0K
PubChem CID138558068 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(c2ccc(-c3ccc(N4CCOCC4)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022598/BDB022598.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022598/BDB022598.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022598/BDB022598.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022598/BDB022598.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022598/BDB022598.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525700 Kd 6 nM Very high DOI: 10.7270/Q2C53Q0K 1