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BDBM50531115

E3L059593
Internal ID: BDB059593
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059593/BDB059593.sdf
Basic Properties
Compound ID
E3L059593
Internal ID
BDB059593
Molecular formula
C21H18BrN3O5S2
Molecular weight
536.429000
Exact mass
534.987125
XLogP
3.8525
TPSA
137.2200
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 272.00000000 nM
2 activity record(s) imported
InChIKey
ZMYXSAKLPAHVLY-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
Aliases
BDBM50531115 (preferred) 6-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxy-3-methylsulfonylphenyl]quinoline-8-sulfonamide (source_name) BDBM50531115 (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:BDBM50531115 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531115 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155538685 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059593/BDB059593.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059593/BDB059593.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059593/BDB059593.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059593/BDB059593.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059593/BDB059593.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531115 Kd 272 nM Moderate DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records