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BDBM50184966

E3L047833
Internal ID: BDB047833
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB047833/BDB047833.sdf
Basic Properties
Compound ID
E3L047833
Internal ID
BDB047833
Molecular formula
C20H26N4O7S
Molecular weight
466.516000
Exact mass
466.152220
XLogP
2.1732
TPSA
123.4800
HBA / HBD
9 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
OLEFCHDGMJFFIW-UHFFFAOYSA-N
SMILES
COc1cc(OC)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(OC)c1
Aliases
BDBM50184966 (preferred) 2,4,6-trimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-nitrophenyl]benzenesulfonamide (source_name) BDBM50184966 (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:BDBM50184966 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50184966 Open - 10.1016/j.ejmech.2016.04.032 PMID: 27116709
PubChem CID127048933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)c(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c(OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047833/BDB047833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047833/BDB047833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047833/BDB047833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047833/BDB047833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047833/BDB047833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50184966 IC50 >20000 nM Low DOI: 10.1016/j.ejmech.2016.04.032
PMID: 27116709 		1