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BDBM576151

E3L028107
Internal ID: BDB028107
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028107/BDB028107.sdf
Basic Properties
Compound ID
E3L028107
Internal ID
BDB028107
Molecular formula
C22H22N4O4
Molecular weight
406.442000
Exact mass
406.164105
XLogP
2.0777
TPSA
107.6100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 622.00000000 nM
1 activity record(s) imported
InChIKey
WKSQKGDBHIZNMB-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
Aliases
BDBM576151 (preferred) 3-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-1-(4-methylphenyl)urea (source_name) BDBM576151 (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:BDBM576151 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576151 Open - 10.7270/Q25M68X2
PubChem CID156271454 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028107/BDB028107.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028107/BDB028107.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028107/BDB028107.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028107/BDB028107.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028107/BDB028107.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576151 IC50 622 nM Moderate DOI: 10.7270/Q25M68X2 1