< Back to small molecule database

BDBM653559

E3L032544
Internal ID: BDB032544
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032544/BDB032544.sdf
Basic Properties
Compound ID
E3L032544
Internal ID
BDB032544
Molecular formula
C17H15N3O6
Molecular weight
357.322000
Exact mass
357.096085
XLogP
-0.7990
TPSA
114.0400
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 4630.00000000 nM
1 activity record(s) imported
InChIKey
QMZNGUCUZXIOPF-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC2(CNC2)CO4)C(=O)N1
Aliases
BDBM653559 (preferred) 7'-(2,6-dioxopiperidin-3-yl)-7'-hydro-3'H,6'H-spiro[azetidine-3,2'-[1,4]dioxino[2,3-f]isoindole]-6',8'-dione (source_name) BDBM653559 (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:BDBM653559 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653559 Open - 10.7270/Q24J0K9F
PubChem CID170927684 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC2(CNC2)CO4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032544/BDB032544.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032544/BDB032544.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032544/BDB032544.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032544/BDB032544.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032544/BDB032544.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653559 IC50 4630 nM Low DOI: 10.7270/Q24J0K9F 1