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BDBM735414

E3L037085
Internal ID: BDB037085
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037085/BDB037085.sdf
Basic Properties
Compound ID
E3L037085
Internal ID
BDB037085
Molecular formula
C19H21N3O4
Molecular weight
355.394000
Exact mass
355.153206
XLogP
0.4612
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
PMZFUWXTXQRRQU-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(ccc4c3OCC43CCNCC3)C2=O)C(=O)N1
Aliases
BDBM735414 (preferred) 3-(6-Oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl)piperidine-2,6-dione (source_name) BDBM735414 (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:BDBM735414 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735414 Open - 10.7270/Q2N58RXG
PubChem CID169103756 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc4c3OCC43CCNCC3)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037085/BDB037085.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037085/BDB037085.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037085/BDB037085.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037085/BDB037085.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037085/BDB037085.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735414 IC50 800 nM Moderate DOI: 10.7270/Q2N58RXG 1