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BDBM50184964

E3L047831
Internal ID: BDB047831
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047831/BDB047831.sdf
Basic Properties
Compound ID
E3L047831
Internal ID
BDB047831
Molecular formula
C18H22N4O5S
Molecular weight
406.464000
Exact mass
406.131091
XLogP
2.1560
TPSA
105.0200
HBA / HBD
7 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
KYEGUVDVMYZDDR-UHFFFAOYSA-N
SMILES
COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1
Aliases
BDBM50184964 (preferred) 4-methoxy-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide (source_name) BDBM50184964 (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:BDBM50184964 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184964 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127052959 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047831/BDB047831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047831/BDB047831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047831/BDB047831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047831/BDB047831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047831/BDB047831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184964 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1