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BDBM525682

E3L022582
Internal ID: BDB022582
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022582/BDB022582.sdf
Basic Properties
Compound ID
E3L022582
Internal ID
BDB022582
Molecular formula
C31H33F4N5O3
Molecular weight
599.629000
Exact mass
599.251953
XLogP
4.2821
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
Kd unknown 5930.00000000 nM
1 activity record(s) imported
InChIKey
KVGWISGIDMJMCJ-UHFFFAOYSA-N
SMILES
CN1CC2CN(c3ccc(-c4cc(CN5CCOCC5)ccc4F)cc3NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2C1
Aliases
BDBM525682 (preferred) BDBM525682 (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:BDBM525682 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525682 Open - 10.7270/Q2C53Q0K
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CC2CN(c3ccc(-c4cc(CN5CCOCC5)ccc4F)cc3NC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022582/BDB022582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022582/BDB022582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022582/BDB022582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022582/BDB022582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022582/BDB022582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525682 Kd 5930 nM Low DOI: 10.7270/Q2C53Q0K 1