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BDBM576147

E3L028103
Internal ID: BDB028103
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028103/BDB028103.sdf
Basic Properties
Compound ID
E3L028103
Internal ID
BDB028103
Molecular formula
C23H24N4O5
Molecular weight
436.468000
Exact mass
436.174670
XLogP
2.0863
TPSA
116.8400
HBA / HBD
5 / 3
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 514.00000000 nM
1 activity record(s) imported
InChIKey
MADYBAPMENUUOX-UHFFFAOYSA-N
SMILES
COc1ccc(C)cc1NC(=O)NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM576147 (preferred) 1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-3-(2-methoxy-5-methylphenyl)urea (source_name) BDBM576147 (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:BDBM576147 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576147 Open - 10.7270/Q25M68X2
PubChem CID156271383 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(C)cc1NC(=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/BDB028103/BDB028103.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028103/BDB028103.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028103/BDB028103.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028103/BDB028103.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028103/BDB028103.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576147 IC50 514 nM Moderate DOI: 10.7270/Q25M68X2 1