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BDBM50184967

E3L047834
Internal ID: BDB047834
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047834/BDB047834.sdf
Basic Properties
Compound ID
E3L047834
Internal ID
BDB047834
Molecular formula
C19H20ClFN4O3
Molecular weight
406.845000
Exact mass
406.120796
XLogP
3.6998
TPSA
78.7200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 11400.00000000 nM
1 activity record(s) imported
InChIKey
BHAFKZYJOYGKLL-UHFFFAOYSA-N
SMILES
Cc1c(F)ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl
Aliases
BDBM50184967 (preferred) N-(2-chloro-4-fluoro-3-methylphenyl)-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide (source_name) BDBM50184967 (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:BDBM50184967 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184967 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127048934 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(F)ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047834/BDB047834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047834/BDB047834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047834/BDB047834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047834/BDB047834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047834/BDB047834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184967 IC50 11400 nM Low DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1