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BDBM525687

E3L022586
Internal ID: BDB022586
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB022586/BDB022586.sdf
Basic Properties
Compound ID
E3L022586
Internal ID
BDB022586
Molecular formula
C28H32FN5O3
Molecular weight
505.594000
Exact mass
505.248918
XLogP
3.0173
TPSA
80.9100
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
Kd unknown 1950.00000000 nM
1 activity record(s) imported
InChIKey
UMGLYFUYPLXUEU-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2ccc(=O)[nH]c2)CC1
Aliases
BDBM525687 (preferred) N-[5-[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-1H-pyridine-3-carboxamide (source_name) BDBM525687 (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:BDBM525687 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM525687 Open - 10.7270/Q2C53Q0K
PubChem CID137376651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3cc(CN4CCOCC4)ccc3F)cc2NC(=O)c2ccc(=O)[nH]c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022586/BDB022586.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022586/BDB022586.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022586/BDB022586.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022586/BDB022586.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022586/BDB022586.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM525687 Kd 1950 nM Low DOI: 10.7270/Q2C53Q0K 1