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BDBM50208382

E3L048535
Internal ID: BDB048535
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB048535/BDB048535.sdf
Basic Properties
Compound ID
E3L048535
Internal ID
BDB048535
Molecular formula
C26H27ClFN5O2
Molecular weight
495.986000
Exact mass
495.183731
XLogP
4.8120
TPSA
77.5700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 1363.00000000 nM
1 activity record(s) imported
InChIKey
LIHRXRADZIXZEX-UHFFFAOYSA-N
SMILES
CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F
Aliases
BDBM50208382 (preferred) 5-acetamido-2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-pyridin-4-ylphenyl]benzamide (source_name) BDBM50208382 (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:BDBM50208382 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50208382 Open - 10.1016/j.ejmech.2016.08.036 PMID: 27598236
PubChem CID134130275 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(C(=O)Nc2cc(-c3ccncc3)ccc2N2CCN(C)CC2)c(Cl)c(C)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048535/BDB048535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048535/BDB048535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048535/BDB048535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048535/BDB048535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048535/BDB048535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50208382 IC50 1363 nM Low DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1