< Back to small molecule database

BDBM735408

E3L037079
Internal ID: BDB037079
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037079/BDB037079.sdf
Basic Properties
Compound ID
E3L037079
Internal ID
BDB037079
Molecular formula
C19H19N3O6
Molecular weight
385.376000
Exact mass
385.127385
XLogP
-0.0188
TPSA
114.0400
HBA / HBD
7 / 2
Rotatable bonds
1
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
QULXCCIXEVZYKL-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC2(CCNCC2)CO4)C(=O)N1
Aliases
BDBM735408 (preferred) 7-(2,6-dioxopiperidin-3-yl)spiro[2H-[1,4]dioxino[2,3-f]isoindole-3,4'-piperidine]-6,8-dione (source_name) BDBM735408 (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:BDBM735408 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM735408 Open - 10.7270/Q2N58RXG
PubChem CID169758367 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(CCNCC2)CO4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037079/BDB037079.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037079/BDB037079.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037079/BDB037079.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037079/BDB037079.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037079/BDB037079.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM735408 IC50 1200 nM Low DOI: 10.7270/Q2N58RXG 1