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BDBM50531133

E3L059611
Internal ID: BDB059611
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059611/BDB059611.sdf
Basic Properties
Compound ID
E3L059611
Internal ID
BDB059611
Molecular formula
C14H11BrClNO6S
Molecular weight
436.667000
Exact mass
434.917898
XLogP
3.3157
TPSA
112.9300
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
24 / 2
Activity summary
Kd unknown 431.00000000 nM
2 activity record(s) imported
InChIKey
HLGWNAJQDWZVDI-UHFFFAOYSA-N
SMILES
COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1O
Aliases
BDBM50531133 (preferred) 3-{[(5-Bromo-2-methoxyphenyl)sulfonyl]amino}-5-chloro-2-hydroxybenzoic acid (source_name) BDBM50531133 (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:BDBM50531133 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531133 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID145704700 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Br)cc1S(=O)(=O)Nc1cc(Cl)cc(C(=O)O)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059611/BDB059611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059611/BDB059611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059611/BDB059611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059611/BDB059611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059611/BDB059611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531133 Kd 431 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records