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BDBM50639644

E3L064825
Internal ID: BDB064825
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064825/BDB064825.sdf
Basic Properties
Compound ID
E3L064825
Internal ID
BDB064825
Molecular formula
C13H11N3O5
Molecular weight
289.247000
Exact mass
289.069870
XLogP
0.8946
TPSA
110.9000
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 5900.00000000 nM
1 activity record(s) imported
InChIKey
RDQBZCUTPQCLBV-UHFFFAOYSA-N
SMILES
O=C1CCC2(CC(c3ccccc3[N+](=O)[O-])=NO2)C(=O)N1
Aliases
BDBM50639644 (preferred) 3-(2-Nitrophenyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-8,10-dione (source_name) BDBM50639644 (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:BDBM50639644 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639644 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376704 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CC(c3ccccc3[N+](=O)[O-])=NO2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064825/BDB064825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064825/BDB064825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064825/BDB064825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064825/BDB064825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064825/BDB064825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639644 Ki 5900 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1