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BDBM50531124

E3L059602
Internal ID: BDB059602
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059602/BDB059602.sdf
Basic Properties
Compound ID
E3L059602
Internal ID
BDB059602
Molecular formula
C19H16BrNO4S
Molecular weight
434.311000
Exact mass
432.998341
XLogP
4.6311
TPSA
75.6300
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 37000.00000000 nM
2 activity record(s) imported
InChIKey
LSOYIZUYLCYRNG-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O
Aliases
BDBM50531124 (preferred) 5-bromo-N-(4-hydroxy[1,1'-biphenyl]-3-yl)-2-methoxybenzene-1-sulfonamide (source_name) BDBM50531124 (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:BDBM50531124 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531124 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID145704699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1S(=O)(=O)Nc1cc(-c2ccccc2)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059602/BDB059602.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059602/BDB059602.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059602/BDB059602.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059602/BDB059602.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059602/BDB059602.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531124 Kd 37000 nM Low DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records