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BDBM50538290

E3L059826
Internal ID: BDB059826
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059826/BDB059826.sdf
Basic Properties
Compound ID
E3L059826
Internal ID
BDB059826
Molecular formula
C15H15BrClN3O4S
Molecular weight
448.726000
Exact mass
446.965517
XLogP
3.6358
TPSA
101.2900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
25 / 3
Activity summary
Kd > 40000.00000000 nM
1 activity record(s) imported
InChIKey
XXPSSVTZQXENQC-UHFFFAOYSA-N
SMILES
O=C(C1CCCC1)n1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1
Aliases
BDBM50538290 (preferred) 5-bromo-3-chloro-N-[1-(cyclopentanecarbonyl)imidazol-4-yl]-2-hydroxybenzenesulfonamide (source_name) BDBM50538290 (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:BDBM50538290 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538290 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID156012444 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CCCC1)n1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059826/BDB059826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059826/BDB059826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059826/BDB059826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059826/BDB059826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059826/BDB059826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538290 Kd >40000 nM Low DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1