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BDBM50428269

E3L055777
Internal ID: BDB055777
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055777/BDB055777.sdf
Basic Properties
Compound ID
E3L055777
Internal ID
BDB055777
Molecular formula
C18H26N4O3
Molecular weight
346.431000
Exact mass
346.200491
XLogP
2.8654
TPSA
78.7200
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UVXDPFXNDMLVCT-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)C2CCCCC2)CC1
Aliases
BDBM50428269 (preferred) N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]cyclohexanecarboxamide (source_name) BDBM50428269 (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:BDBM50428269 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428269 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID71716461 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)C2CCCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055777/BDB055777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055777/BDB055777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055777/BDB055777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055777/BDB055777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055777/BDB055777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428269 Kd >10000 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1