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BDBM50208380

E3L048533
Internal ID: BDB048533
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048533/BDB048533.sdf
Basic Properties
Compound ID
E3L048533
Internal ID
BDB048533
Molecular formula
C23H24FN5O
Molecular weight
405.477000
Exact mass
405.196489
XLogP
3.4740
TPSA
74.4900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
JDEUAGGKXMSXFO-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccncc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
Aliases
BDBM50208380 (preferred) 3-amino-4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide (source_name) BDBM50208380 (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:BDBM50208380 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208380 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3ccncc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048533/BDB048533.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048533/BDB048533.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048533/BDB048533.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048533/BDB048533.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048533/BDB048533.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208380 IC50 5800 nM Low DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1