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BDBM50184791

E3L047816
Internal ID: BDB047816
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047816/BDB047816.sdf
Basic Properties
Compound ID
E3L047816
Internal ID
BDB047816
Molecular formula
C26H25ClFN3O3
Molecular weight
481.955000
Exact mass
481.156848
XLogP
5.1568
TPSA
72.8800
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 1604.00000000 nM
1 activity record(s) imported
InChIKey
HWZFZBAVHVXKDN-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50184791 (preferred) 3-[3-[(2-Chloro-4-fluoro-3-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)phenyl]benzoic acid (source_name) BDBM50184791 (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:BDBM50184791 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184791 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127050385 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(C(=O)Nc2cc(-c3cccc(C(=O)O)c3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047816/BDB047816.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047816/BDB047816.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047816/BDB047816.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047816/BDB047816.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047816/BDB047816.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184791 IC50 1604 nM Low DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1