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BDBM50184952

E3L047820
Internal ID: BDB047820
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047820/BDB047820.sdf
Basic Properties
Compound ID
E3L047820
Internal ID
BDB047820
Molecular formula
C25H25ClFN3O
Molecular weight
437.946000
Exact mass
437.167018
XLogP
5.4586
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 466.00000000 nM
2 activity record(s) imported
InChIKey
IJGXSYJCQSUICM-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50184952 (preferred) 2-chloro-4-fluoro-3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-phenylphenyl]benzamide (source_name) BDBM50184952 (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:BDBM50184952 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184952 Open - 10.1016/j.ejmech.2016.04.032; 10.1016/j.ejmech.2016.08.036 PMID: 27116709; 27598236
PubChem CID127050387 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc(-c3ccccc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047820/BDB047820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047820/BDB047820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047820/BDB047820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047820/BDB047820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047820/BDB047820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184952 IC50 466 nM Moderate DOI: 10.1016/j.ejmech.2016.08.036
PMID: 27598236 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184952 IC50 466 nM Moderate DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1