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BDBM735417

E3L037088
Internal ID: BDB037088
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037088/BDB037088.sdf
Basic Properties
Compound ID
E3L037088
Internal ID
BDB037088
Molecular formula
C19H19N3O5
Molecular weight
369.377000
Exact mass
369.132471
XLogP
0.1014
TPSA
104.8100
HBA / HBD
6 / 2
Rotatable bonds
1
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 10400.00000000 nM
1 activity record(s) imported
InChIKey
NCFXVSFVVYXFBE-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3ccc4c(c3C2=O)OCC42CCNCC2)C(=O)N1
Aliases
BDBM735417 (preferred) 7-(2,6-dioxopiperidin-3-yl)spiro[2H-furo[2,3-e]isoindole-3,4'-piperidine]-6,8-dione (source_name) BDBM735417 (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:BDBM735417 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735417 Open - 10.7270/Q2N58RXG
PubChem CID169202791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3ccc4c(c3C2=O)OCC42CCNCC2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037088/BDB037088.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037088/BDB037088.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037088/BDB037088.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037088/BDB037088.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037088/BDB037088.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735417 IC50 10400 nM Low DOI: 10.7270/Q2N58RXG 1