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BDBM588353

E3L029422
Internal ID: BDB029422
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029422/BDB029422.sdf
Basic Properties
Compound ID
E3L029422
Internal ID
BDB029422
Molecular formula
C21H22N2O2
Molecular weight
334.419000
Exact mass
334.168128
XLogP
3.2761
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
NURKFCKHYZXIKI-UHFFFAOYSA-N
SMILES
O=C1Cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N1
Aliases
BDBM588353 (preferred) 5-(4-Benzylpiperidine-1-carbonyl)-1,3-dihydroindol-2-one (source_name) BDBM588353 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588353 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588353 Open - 10.7270/Q2H41W8C
PubChem CID9967491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2cc(C(=O)N3CCC(Cc4ccccc4)CC3)ccc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029422/BDB029422.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029422/BDB029422.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029422/BDB029422.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029422/BDB029422.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029422/BDB029422.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588353 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1