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BDBM50531096

E3L059574
Internal ID: BDB059574
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059574/BDB059574.sdf
Basic Properties
Compound ID
E3L059574
Internal ID
BDB059574
Molecular formula
C16H12BrClFNO6S
Molecular weight
480.695000
Exact mass
478.924126
XLogP
4.0292
TPSA
123.9300
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 50.00000000 nM
2 activity record(s) imported
InChIKey
YFKMWXIJANJZQK-UHFFFAOYSA-N
SMILES
O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F
Aliases
BDBM50531096 (preferred) 5-[(5-Bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-3-cyclopropyl-2-fluoro-6-hydroxybenzoic acid (source_name) BDBM50531096 (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:BDBM50531096 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531096 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155541613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1c(O)c(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cc(C2CC2)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059574/BDB059574.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059574/BDB059574.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059574/BDB059574.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059574/BDB059574.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059574/BDB059574.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531096 Kd 50 nM High DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records