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BDBM50184951

E3L047819
Internal ID: BDB047819
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047819/BDB047819.sdf
Basic Properties
Compound ID
E3L047819
Internal ID
BDB047819
Molecular formula
C26H24ClFN4O
Molecular weight
462.956000
Exact mass
462.162267
XLogP
5.3303
TPSA
59.3700
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 199.00000000 nM
1 activity record(s) imported
InChIKey
NKFXPDGOKFTCNC-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(C(=O)Nc2cc(-c3ccc(C#N)cc3)ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50184951 (preferred) 2-chloro-N-[5-(4-cyanophenyl)-2-(4-methylpiperazin-1-yl)phenyl]-4-fluoro-3-methylbenzamide (source_name) BDBM50184951 (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:BDBM50184951 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184951 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127050386 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(C#N)cc3)ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047819/BDB047819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047819/BDB047819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047819/BDB047819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047819/BDB047819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047819/BDB047819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184951 IC50 199 nM Moderate DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1