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BDBM576142

E3L028098
Internal ID: BDB028098
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028098/BDB028098.sdf
Basic Properties
Compound ID
E3L028098
Internal ID
BDB028098
Molecular formula
C18H22N4O4
Molecular weight
358.398000
Exact mass
358.164105
XLogP
0.6552
TPSA
107.6100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 unknown 960.00000000 nM
1 activity record(s) imported
InChIKey
KLJBXPAMEOUKEK-UHFFFAOYSA-N
SMILES
CC(C)NC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM576142 (preferred) 1-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-2,3-dihydro-1H-isoindol-5-yl]methyl}-3-(propan-2-yl)urea (source_name) BDBM576142 (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:BDBM576142 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576142 Open - 10.7270/Q25M68X2
PubChem CID156271381 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)NC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028098/BDB028098.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028098/BDB028098.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028098/BDB028098.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028098/BDB028098.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028098/BDB028098.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576142 IC50 960 nM Moderate DOI: 10.7270/Q25M68X2 1