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BDBM576139

E3L028095
Internal ID: BDB028095
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028095/BDB028095.sdf
Basic Properties
Compound ID
E3L028095
Internal ID
BDB028095
Molecular formula
C21H19BrN4O4
Molecular weight
471.311000
Exact mass
470.058967
XLogP
2.5318
TPSA
107.6100
HBA / HBD
4 / 3
Rotatable bonds
4
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 617.00000000 nM
1 activity record(s) imported
InChIKey
JSERWNINQQLORY-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3ccc(CNC(=O)Nc4ccc(Br)cc4)cc3C2=O)C(=O)N1
Aliases
BDBM576139 (preferred) 1-(4-bromophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea (source_name) BDBM576139 (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:BDBM576139 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM576139 Open - 10.7270/Q25M68X2
PubChem CID156271389 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3ccc(CNC(=O)Nc4ccc(Br)cc4)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028095/BDB028095.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028095/BDB028095.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028095/BDB028095.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028095/BDB028095.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028095/BDB028095.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM576139 IC50 617 nM Moderate DOI: 10.7270/Q25M68X2 1