< Back to small molecule database

BDBM653944

E3L032723
Internal ID: BDB032723
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032723/BDB032723.sdf
Basic Properties
Compound ID
E3L032723
Internal ID
BDB032723
Molecular formula
C26H22N4O5
Molecular weight
470.485000
Exact mass
470.159020
XLogP
3.2583
TPSA
117.7000
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 > 1700.00000000 nM
1 activity record(s) imported
InChIKey
WBIHWYDPSLFZDT-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(-c5ccccc5)nc4)cc3C2=O)C(=O)N1
Aliases
BDBM653944 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(6-phenyl-3-pyridinyl)carbamate (source_name) BDBM653944 (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:BDBM653944 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653944 Open - 10.7270/Q2ZW1R6F
PubChem CID164584253 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(COC(=O)Nc4ccc(-c5ccccc5)nc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032723/BDB032723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032723/BDB032723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032723/BDB032723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032723/BDB032723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032723/BDB032723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653944 IC50 >1700 nM Low DOI: 10.7270/Q2ZW1R6F 1