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BDBM50538303

E3L059839
Internal ID: BDB059839
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059839/BDB059839.sdf
Basic Properties
Compound ID
E3L059839
Internal ID
BDB059839
Molecular formula
C22H29BrClN5O5S
Molecular weight
590.928000
Exact mass
589.076130
XLogP
3.3247
TPSA
117.0000
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
Kd unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
OOJJVYVRJMFBEG-UHFFFAOYSA-N
SMILES
COCCN1CCN(C(=O)c2nc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)cn2C2CCCC2)CC1
Aliases
BDBM50538303 (preferred) 5-bromo-3-chloro-N-[1-cyclopentyl-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]imidazol-4-yl]-2-hydroxybenzenesulfonamide (source_name) BDBM50538303 (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:BDBM50538303 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538303 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID156011783 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1CCN(C(=O)c2nc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)cn2C2CCCC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059839/BDB059839.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059839/BDB059839.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059839/BDB059839.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059839/BDB059839.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059839/BDB059839.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538303 Kd 1100 nM Low DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1