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BDBM50538302

E3L059838
Internal ID: BDB059838
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059838/BDB059838.sdf
Basic Properties
Compound ID
E3L059838
Internal ID
BDB059838
Molecular formula
C24H31BrClN5O4S
Molecular weight
600.967000
Exact mass
599.096865
XLogP
4.5247
TPSA
116.5600
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
Kd unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
CHSPMECAFQPIHC-UHFFFAOYSA-N
SMILES
O=C(c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1)N1CCC(C2CCCN2)CC1
Aliases
BDBM50538302 (preferred) 5-bromo-3-chloro-N-[1-cyclopentyl-2-(4-pyrrolidin-2-ylpiperidine-1-carbonyl)imidazol-4-yl]-2-hydroxybenzenesulfonamide (source_name) BDBM50538302 (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:BDBM50538302 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50538302 Open - 10.1021/acs.jmedchem.0c00224 PMID: 32223236
PubChem CID156017981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1)N1CCC(C2CCCN2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059838/BDB059838.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059838/BDB059838.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059838/BDB059838.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059838/BDB059838.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059838/BDB059838.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50538302 Kd 5000 nM Low DOI: 10.1021/acs.jmedchem.0c00224
PMID: 32223236 		1