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BDBM50184957

E3L047824
Internal ID: BDB047824
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047824/BDB047824.sdf
Basic Properties
Compound ID
E3L047824
Internal ID
BDB047824
Molecular formula
C25H26ClFN4O
Molecular weight
452.961000
Exact mass
452.177917
XLogP
5.0408
TPSA
61.6000
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 206.00000000 nM
2 activity record(s) imported
InChIKey
BTGNRDWCEWBDNG-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50184957 (preferred) N-[5-(4-aminophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-2-chloro-4-fluoro-3-methylbenzamide (source_name) BDBM50184957 (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:BDBM50184957 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184957 Open - 10.1016/j.ejmech.2016.04.032; 10.1016/j.ejmech.2016.08.036 PMID: 27116709; 27598236
PubChem CID127049251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047824/BDB047824.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047824/BDB047824.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047824/BDB047824.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047824/BDB047824.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047824/BDB047824.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184957 IC50 206 nM Moderate DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184957 IC50 206 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1