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BDBM651636

E3L032171
Internal ID: BDB032171
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032171/BDB032171.sdf
Basic Properties
Compound ID
E3L032171
Internal ID
BDB032171
Molecular formula
C27H24N4O6
Molecular weight
500.511000
Exact mass
500.169584
XLogP
3.2669
TPSA
126.9300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
ABKNXDGYOJUQCK-UHFFFAOYSA-N
SMILES
COc1cc(COC(=O)Nc2ccc(-c3ccccn3)cc2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM651636 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-(4-pyridin-2-ylphenyl)carbamate (source_name) BDBM651636 (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:BDBM651636 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651636 Open - 10.7270/Q2MP57G5
PubChem CID166074345 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COC(=O)Nc2ccc(-c3ccccn3)cc2)cc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032171/BDB032171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032171/BDB032171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032171/BDB032171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032171/BDB032171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032171/BDB032171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651636 IC50 900 nM Moderate DOI: 10.7270/Q2MP57G5 1