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BDBM588346

E3L029417
Internal ID: BDB029417
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029417/BDB029417.sdf
Basic Properties
Compound ID
E3L029417
Internal ID
BDB029417
Molecular formula
C21H20N2O3
Molecular weight
348.402000
Exact mass
348.147393
XLogP
3.6071
TPSA
58.6400
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 > 300000.00000000 nM
1 activity record(s) imported
InChIKey
YTMNYKZVEJVDKA-UHFFFAOYSA-N
SMILES
O=C1Cc2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2N1
Aliases
BDBM588346 (preferred) benzyl 4-(2-oxo-1,3-dihydroindol-6-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (source_name) BDBM588346 (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:BDBM588346 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588346 Open - 10.7270/Q2H41W8C
PubChem CID156194250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1Cc2ccc(C3=CCN(C(=O)OCc4ccccc4)CC3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029417/BDB029417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029417/BDB029417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029417/BDB029417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029417/BDB029417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029417/BDB029417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588346 IC50 >300000 nM Low DOI: 10.7270/Q2H41W8C 1