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BDBM50428239

E3L055747
Internal ID: BDB055747
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055747/BDB055747.sdf
Basic Properties
Compound ID
E3L055747
Internal ID
BDB055747
Molecular formula
C19H22N4O3
Molecular weight
354.410000
Exact mass
354.169191
XLogP
2.9073
TPSA
78.7200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
MYLOZIMRILOZFD-UHFFFAOYSA-N
SMILES
Cc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1
Aliases
BDBM50428239 (preferred) 3-methyl-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzamide (source_name) BDBM50428239 (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:BDBM50428239 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428239 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID71719517 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055747/BDB055747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055747/BDB055747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055747/BDB055747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055747/BDB055747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055747/BDB055747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428239 Kd 1100 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1