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BDBM50538293

E3L059829
Internal ID: BDB059829
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059829/BDB059829.sdf
Basic Properties
Compound ID
E3L059829
Internal ID
BDB059829
Molecular formula
C14H15BrClN3O3S
Molecular weight
420.716000
Exact mass
418.970602
XLogP
3.9205
TPSA
84.2200
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 2800.00000000 nM
1 activity record(s) imported
InChIKey
XDCWMSIPCXCWPV-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccn(C2CCCC2)n1)c1cc(Br)cc(Cl)c1O
Aliases
BDBM50538293 (preferred) 5-bromo-3-chloro-N-(1-cyclopentylpyrazol-3-yl)-2-hydroxybenzenesulfonamide (source_name) BDBM50538293 (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:BDBM50538293 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538293 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID156019250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccn(C2CCCC2)n1)c1cc(Br)cc(Cl)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059829/BDB059829.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059829/BDB059829.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059829/BDB059829.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059829/BDB059829.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059829/BDB059829.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538293 Kd 2800 nM Low DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1