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BDBM50508568

E3L058332
Internal ID: BDB058332
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058332/BDB058332.sdf
Basic Properties
Compound ID
E3L058332
Internal ID
BDB058332
Molecular formula
C21H20BrNO5
Molecular weight
446.297000
Exact mass
445.052485
XLogP
3.6135
TPSA
92.7000
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 9630.00000000 nM
2 activity record(s) imported
InChIKey
PDRDJMMDVAHCEE-UHFFFAOYSA-N
SMILES
O=C(O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2
Aliases
BDBM50508568 (preferred) 2-[4-Bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]acetic acid (source_name) BDBM50508568 (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:BDBM50508568 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508568 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID1006833 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)COc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058332/BDB058332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058332/BDB058332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058332/BDB058332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058332/BDB058332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058332/BDB058332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508568 IC50 9630 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508568 Kd 13800 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1