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BDBM50208378

E3L048531
Internal ID: BDB048531
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048531/BDB048531.sdf
Basic Properties
Compound ID
E3L048531
Internal ID
BDB048531
Molecular formula
C28H31ClFN5O2
Molecular weight
524.040000
Exact mass
523.215031
XLogP
5.3893
TPSA
90.7000
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 82.00000000 nM
1 activity record(s) imported
InChIKey
AVJROSXSSUHEEH-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1
Aliases
BDBM50208378 (preferred) 5-amino-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-[4-(propanoylamino)phenyl]phenyl]benzamide (source_name) BDBM50208378 (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:BDBM50208378 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208378 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134129880 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(-c2ccc(N3CCN(C)CC3)c(NC(=O)c3cc(N)c(F)c(C)c3Cl)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048531/BDB048531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048531/BDB048531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048531/BDB048531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048531/BDB048531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048531/BDB048531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208378 IC50 82 nM High DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1