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BDBM88581

E3L003924
Internal ID: BDB003924
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003924/BDB003924.sdf
Basic Properties
Compound ID
E3L003924
Internal ID
BDB003924
Molecular formula
C14H14BrN3O3
Molecular weight
352.188000
Exact mass
351.021853
XLogP
1.4703
TPSA
73.1000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
ZPSDFLOWLARGIU-UHFFFAOYSA-N
SMILES
Cn1c(=O)n(C2CCCC(=O)NC2=O)c2ccc(Br)cc21
Aliases
BDBM88581 (preferred) 3-(5-Bromo-3-methyl-2-oxobenzimidazol-1-yl) azepane-2,7-dione (source_name) BDBM88581 (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:BDBM88581 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88581 Open - 10.7270/Q2TX3M56
PubChem CID171844142 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(=O)n(C2CCCC(=O)NC2=O)c2ccc(Br)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003924/BDB003924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003924/BDB003924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003924/BDB003924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003924/BDB003924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003924/BDB003924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88581 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1