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3-(3-Iodoindazol-1-yl)azepane-2,7-dione

E3L003920
Internal ID: BDB003920
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003920/BDB003920.sdf
Basic Properties
Compound ID
E3L003920
Internal ID
BDB003920
Molecular formula
C13H12IN3O2
Molecular weight
369.162000
Exact mass
368.997425
XLogP
2.0087
TPSA
63.9900
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd < 50000.00000000 nM
1 activity record(s) imported
InChIKey
DUHVXLTVVMXRQJ-UHFFFAOYSA-N
SMILES
O=C1CCCC(n2nc(I)c3ccccc32)C(=O)N1
Aliases
BDBM88577 (preferred) 3-(3-Iodoindazol-1-yl)azepane-2,7-dione (source_name) BDBM88577 (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:BDBM88577 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88577 Open - 10.7270/Q2TX3M56
PubChem CID171844076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(n2nc(I)c3ccccc32)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003920/BDB003920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003920/BDB003920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003920/BDB003920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003920/BDB003920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003920/BDB003920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88577 Kd <50000 nM Uncertain DOI: 10.7270/Q2TX3M56 1