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BDBM50428267

E3L055775
Internal ID: BDB055775
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB055775/BDB055775.sdf
Basic Properties
Compound ID
E3L055775
Internal ID
BDB055775
Molecular formula
C21H21N5O3
Molecular weight
391.431000
Exact mass
391.164440
XLogP
3.1471
TPSA
91.6100
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Kd unknown 1500.00000000 nM
1 activity record(s) imported
InChIKey
APGXJSWMXYPTEA-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc([N+](=O)[O-])cc2NC(=O)c2cccc3ncccc23)CC1
Aliases
BDBM50428267 (preferred) N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]quinoline-5-carboxamide (source_name) BDBM50428267 (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:BDBM50428267 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50428267 Open - 10.1021/ml300467n PMID: 24900672
PubChem CID71717060 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)c2cccc3ncccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055775/BDB055775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055775/BDB055775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055775/BDB055775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055775/BDB055775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055775/BDB055775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50428267 Kd 1500 nM Low DOI: 10.1021/ml300467n
PMID: 24900672 		1