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BDBM50508571

E3L058335
Internal ID: BDB058335
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058335/BDB058335.sdf
Basic Properties
Compound ID
E3L058335
Internal ID
BDB058335
Molecular formula
C22H22ClNO5
Molecular weight
415.873000
Exact mass
415.118650
XLogP
3.8466
TPSA
83.9100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 24000.00000000 nM
1 activity record(s) imported
InChIKey
OJWNDLQTNXZWHJ-UHFFFAOYSA-N
SMILES
CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)O)C2=C1CCCC2=O
Aliases
BDBM50508571 (preferred) 2-[4-chloro-2-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenoxy]acetic acid (source_name) BDBM50508571 (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:BDBM50508571 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508571 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID1006808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)O)C2=C1CCCC2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058335/BDB058335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058335/BDB058335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058335/BDB058335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058335/BDB058335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058335/BDB058335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508571 IC50 24000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1