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BDBM576141

E3L028097
Internal ID: BDB028097
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028097/BDB028097.sdf
Basic Properties
Compound ID
E3L028097
Internal ID
BDB028097
Molecular formula
C25H28N4O4
Molecular weight
448.523000
Exact mass
448.211055
XLogP
3.0668
TPSA
107.6100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1234.00000000 nM
1 activity record(s) imported
InChIKey
WCARLLHFMMHVLJ-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccccc1NC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM576141 (preferred) 1-(2-tert-butylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea (source_name) BDBM576141 (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:BDBM576141 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576141 Open - 10.7270/Q25M68X2
PubChem CID166159146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccccc1NC(=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/BDB028097/BDB028097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028097/BDB028097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028097/BDB028097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028097/BDB028097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028097/BDB028097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576141 IC50 1234 nM Low DOI: 10.7270/Q25M68X2 1