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BDBM50538289

E3L059825
Internal ID: BDB059825
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059825/BDB059825.sdf
Basic Properties
Compound ID
E3L059825
Internal ID
BDB059825
Molecular formula
C14H13BrClN3O4S
Molecular weight
434.699000
Exact mass
432.949867
XLogP
3.2457
TPSA
101.2900
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
Kd unknown 38000.00000000 nM
1 activity record(s) imported
InChIKey
FVJKMFGFDGVUDM-UHFFFAOYSA-N
SMILES
O=C(C1CCC1)n1cnc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1
Aliases
BDBM50538289 (preferred) 5-bromo-3-chloro-N-[1-(cyclobutanecarbonyl)imidazol-4-yl]-2-hydroxybenzenesulfonamide (source_name) BDBM50538289 (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:BDBM50538289 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538289 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID156016897 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(C1CCC1)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/BDB059825/BDB059825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059825/BDB059825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059825/BDB059825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059825/BDB059825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059825/BDB059825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538289 Kd 38000 nM Low DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1