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BDBM50531129

E3L059607
Internal ID: BDB059607
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059607/BDB059607.sdf
Basic Properties
Compound ID
E3L059607
Internal ID
BDB059607
Molecular formula
C19H17BrN6O4S
Molecular weight
505.354000
Exact mass
504.021536
XLogP
3.4681
TPSA
164.0200
HBA / HBD
8 / 5
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
Kd unknown 46.00000000 nM
2 activity record(s) imported
InChIKey
FOGZDMZPYDJTOI-UHFFFAOYSA-N
SMILES
N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1
Aliases
BDBM50531129 (preferred) 5-bromo-N-[5-(1-cyanocyclobutyl)-2-hydroxy-3-(1H-1,2,4-triazol-5-ylamino)phenyl]-2-hydroxybenzenesulfonamide (source_name) BDBM50531129 (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:BDBM50531129 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531129 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155521779 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(c2cc(Nc3nc[nH]n3)c(O)c(NS(=O)(=O)c3cc(Br)ccc3O)c2)CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059607/BDB059607.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059607/BDB059607.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059607/BDB059607.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059607/BDB059607.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059607/BDB059607.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531129 Kd 46 nM High DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records