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BDBM684559

E3L034143
Internal ID: BDB034143
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB034143/BDB034143.sdf
Basic Properties
Compound ID
E3L034143
Internal ID
BDB034143
Molecular formula
C17H13N3O4
Molecular weight
323.308000
Exact mass
323.090606
XLogP
0.8232
TPSA
109.5700
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
Ki unknown 3200.00000000 nM
2 activity record(s) imported
InChIKey
AIQPKXWIKLCGGM-UHFFFAOYSA-N
SMILES
Nc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM684559 (preferred) 5-amino-2-(2,6-dioxopiperidin-3-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione (source_name) BDBM684559 (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:BDBM684559 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM684559 Open - 10.7270/Q20Z77MW
PubChem CID44225702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1cc2c3c(cccc3c1)C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034143/BDB034143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034143/BDB034143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034143/BDB034143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034143/BDB034143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034143/BDB034143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM684559 IC50 11400 nM Low DOI: 10.7270/Q20Z77MW 1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM684559 Ki 3200 nM Low DOI: 10.7270/Q20Z77MW 1