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BDBM50639647

E3L064828
Internal ID: BDB064828
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB064828/BDB064828.sdf
Basic Properties
Compound ID
E3L064828
Internal ID
BDB064828
Molecular formula
C14H12N2O5
Molecular weight
288.259000
Exact mass
288.074621
XLogP
0.6846
TPSA
105.0600
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
Ki unknown 20400.00000000 nM
1 activity record(s) imported
InChIKey
SPXBYVPKKWXMOT-UHFFFAOYSA-N
SMILES
O=C1CCC2(CC(c3ccc(C(=O)O)cc3)=NO2)C(=O)N1
Aliases
BDBM50639647 (preferred) 4-(8,10-Dioxo-1-oxa-2,9-diazaspiro[4.5]dec-2-en-3-yl)benzoic acid (source_name) BDBM50639647 (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:BDBM50639647 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639647 Open - 10.7270/Q2PC3713 PMID: 38552426
PubChem CID177376707 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC2(CC(c3ccc(C(=O)O)cc3)=NO2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064828/BDB064828.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064828/BDB064828.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064828/BDB064828.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064828/BDB064828.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064828/BDB064828.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50639647 Ki 20400 nM Low DOI: 10.7270/Q2PC3713
PMID: 38552426 		1