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BDBM50531090

E3L059568
Internal ID: BDB059568
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059568/BDB059568.sdf
Basic Properties
Compound ID
E3L059568
Internal ID
BDB059568
Molecular formula
C16H13BrF3NO4S
Molecular weight
452.248000
Exact mass
450.970076
XLogP
4.2550
TPSA
86.6300
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
Kd unknown 547.00000000 nM
2 activity record(s) imported
InChIKey
UFMQRARCXUCJDI-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1cc(C2(C(F)(F)F)CC2)ccc1O)c1cc(Br)ccc1O
Aliases
BDBM50531090 (preferred) 5-bromo-2-hydroxy-N-[2-hydroxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]benzenesulfonamide (source_name) BDBM50531090 (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:BDBM50531090 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531090 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155566133 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1cc(C2(C(F)(F)F)CC2)ccc1O)c1cc(Br)ccc1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059568/BDB059568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059568/BDB059568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059568/BDB059568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059568/BDB059568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059568/BDB059568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531090 Kd 547 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records