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BDBM50531100

E3L059578
Internal ID: BDB059578
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB059578/BDB059578.sdf
Basic Properties
Compound ID
E3L059578
Internal ID
BDB059578
Molecular formula
C20H18BrClN2O6S
Molecular weight
529.796000
Exact mass
527.975747
XLogP
4.7382
TPSA
147.7200
HBA / HBD
6 / 4
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
Kd unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
MYQBJFOHGUHFHE-UHFFFAOYSA-N
SMILES
N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCCCC1
Aliases
BDBM50531100 (preferred) 3-[(5-Bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-(1-cyanocyclohexyl)-2-hydroxybenzoic acid (source_name) BDBM50531100 (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:BDBM50531100 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50531100 Open - 10.1021/acs.jmedchem.9b01411 PMID: 31724864
PubChem CID155540337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CC1(c2cc(NS(=O)(=O)c3cc(Br)cc(Cl)c3O)c(O)c(C(=O)O)c2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059578/BDB059578.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059578/BDB059578.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059578/BDB059578.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059578/BDB059578.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059578/BDB059578.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50531100 Kd 38 nM High DOI: 10.1021/acs.jmedchem.9b01411
PMID: 31724864 		2 source records