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3-(3-Aminophenyl)-3-methyl-azepane-2,7-dione

E3L003918
Internal ID: BDB003918
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003918/BDB003918.sdf
Basic Properties
Compound ID
E3L003918
Internal ID
BDB003918
Molecular formula
C13H16N2O2
Molecular weight
232.283000
Exact mass
232.121178
XLogP
1.3532
TPSA
72.1900
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
17 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PLKIFJVJHYIDCX-UHFFFAOYSA-N
SMILES
CC1(c2cccc(N)c2)CCCC(=O)NC1=O
Aliases
BDBM88575 (preferred) 3-(3-Aminophenyl)-3-methyl-azepane-2,7-dione (source_name) BDBM88575 (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:BDBM88575 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88575 Open - 10.7270/Q2TX3M56
PubChem CID171844034 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2cccc(N)c2)CCCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003918/BDB003918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003918/BDB003918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003918/BDB003918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003918/BDB003918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003918/BDB003918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88575 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1