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BDBM50646099

E3L065023
Internal ID: BDB065023
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB065023/BDB065023.sdf
Basic Properties
Compound ID
E3L065023
Internal ID
BDB065023
Molecular formula
C16H17N3O3
Molecular weight
299.330000
Exact mass
299.126991
XLogP
0.3930
TPSA
69.7200
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
22 / 4
Activity summary
Ki unknown 2700.00000000 nM
1 activity record(s) imported
InChIKey
PRTGVDSIUYJKFP-UHFFFAOYSA-N
SMILES
CN1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3
Aliases
BDBM50646099 (preferred) 3-(6-methyl-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl)piperidine-2,6-dione (source_name) BDBM50646099 (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:BDBM50646099 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646099 Open - 10.7270/Q20C51FJ PMID: 39132814
PubChem CID170390722 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2cc3c(cc2C1)C(=O)N(C1CCC(=O)NC1=O)C3 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065023/BDB065023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065023/BDB065023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065023/BDB065023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065023/BDB065023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065023/BDB065023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50646099 Ki 2700 nM Low DOI: 10.7270/Q20C51FJ
PMID: 39132814 		1