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BDBM50508566

E3L058330
Internal ID: BDB058330
Activity data available Local docking-ready structure
Dock with P61964
Structure
/e3_file/ligand_db/generated/BDB058330/BDB058330.sdf
Basic Properties
Compound ID
E3L058330
Internal ID
BDB058330
Molecular formula
C25H19FN2O3
Molecular weight
414.436000
Exact mass
414.137971
XLogP
4.6142
TPSA
62.5400
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 24000.00000000 nM
1 activity record(s) imported
InChIKey
OCOHWMKYWBSCIV-UHFFFAOYSA-N
SMILES
Cn1c(-c2ccc(F)cc2)c(C2c3ccccc3C(=O)N2CC(=O)O)c2ccccc21
Aliases
BDBM50508566 (preferred) {1-[2-(4-fluorophenyl)-1-methyl-1H-indol-3-yl]-3-oxo-1,3-dihydro-2H-isoindol-2-yl}acetic acid (source_name) BDBM50508566 (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:BDBM50508566 medium
; target=WD repeat-containing protein 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508566 Open - 10.1016/j.bmcl.2018.12.035 PMID: 30626558
PubChem CID16483718 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(-c2ccc(F)cc2)c(C2c3ccccc3C(=O)N2CC(=O)O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058330/BDB058330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058330/BDB058330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058330/BDB058330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058330/BDB058330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058330/BDB058330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
WD repeat-containing protein 5
P61964
E3 ligase component 		BindingDB:BDBM50508566 IC50 24000 nM Low DOI: 10.1016/j.bmcl.2018.12.035
PMID: 30626558 		1