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BDBM50208381

E3L048534
Internal ID: BDB048534
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048534/BDB048534.sdf
Basic Properties
Compound ID
E3L048534
Internal ID
BDB048534
Molecular formula
C24H26FN5O
Molecular weight
419.504000
Exact mass
419.212139
XLogP
3.6612
TPSA
87.6200
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 13600.00000000 nM
1 activity record(s) imported
InChIKey
GZMWCHPEWVDBSX-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(-c3ccc(N)cc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1
Aliases
BDBM50208381 (preferred) 3-amino-N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide (source_name) BDBM50208381 (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:BDBM50208381 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208381 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134129903 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(-c3ccc(N)cc3)cc2NC(=O)c2ccc(F)c(N)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048534/BDB048534.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048534/BDB048534.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048534/BDB048534.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048534/BDB048534.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048534/BDB048534.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208381 IC50 13600 nM Low DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1