< Back to small molecule database

BDBM735407

E3L037078
Internal ID: BDB037078
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037078/BDB037078.sdf
Basic Properties
Compound ID
E3L037078
Internal ID
BDB037078
Molecular formula
C18H19N3O4
Molecular weight
341.367000
Exact mass
341.137556
XLogP
0.1146
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
25 / 5
Activity summary
IC50 unknown 8600.00000000 nM
1 activity record(s) imported
InChIKey
WVGJIPCUBOGYGP-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc4c(cc3C2=O)OC2(CC4)CNC2)C(=O)N1
Aliases
BDBM735407 (preferred) 3-(8-oxospiro[4,6-dihydro-3H-pyrano[2,3-f]isoindole-2,3'-azetidine]-7-yl)piperidine-2,6-dione (source_name) BDBM735407 (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:BDBM735407 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735407 Open - 10.7270/Q2N58RXG
PubChem CID169103708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc4c(cc3C2=O)OC2(CC4)CNC2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037078/BDB037078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037078/BDB037078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037078/BDB037078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037078/BDB037078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037078/BDB037078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735407 IC50 8600 nM Low DOI: 10.7270/Q2N58RXG 1