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BDBM50508576

E3L058340
Internal ID: BDB058340
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058340/BDB058340.sdf
Basic Properties
Compound ID
E3L058340
Internal ID
BDB058340
Molecular formula
C25H20N2O4
Molecular weight
412.445000
Exact mass
412.142307
XLogP
4.4733
TPSA
82.6300
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 22000.00000000 nM
1 activity record(s) imported
InChIKey
CTNRDFOTOJCFMD-UHFFFAOYSA-N
SMILES
COc1cccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2CC(=O)O)c1
Aliases
BDBM50508576 (preferred) {1-[2-(3-methoxyphenyl)-1H-indol-3-yl]-3-oxo-1,3-dihydro-2H-isoindol-2-yl}acetic acid (source_name) BDBM50508576 (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:BDBM50508576 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508576 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID16487351 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2[nH]c3ccccc3c2C2c3ccccc3C(=O)N2CC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058340/BDB058340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058340/BDB058340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058340/BDB058340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058340/BDB058340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058340/BDB058340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508576 IC50 22000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1