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3-(6-Oxo-3-phenylpyridazin-1-yl) azepane-2,7-dione

E3L004097
Internal ID: BDB004097
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB004097/BDB004097.sdf
Basic Properties
Compound ID
E3L004097
Internal ID
BDB004097
Molecular formula
C16H15N3O3
Molecular weight
297.314000
Exact mass
297.111341
XLogP
1.2781
TPSA
81.0600
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
Kd unknown 75000.00000000 nM
1 activity record(s) imported
InChIKey
NGWNRNXNZRBQCW-UHFFFAOYSA-N
SMILES
O=C1CCCC(n2nc(-c3ccccc3)ccc2=O)C(=O)N1
Aliases
BDBM95491 (preferred) 3-(6-Oxo-3-phenylpyridazin-1-yl) azepane-2,7-dione (source_name) BDBM95491 (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:BDBM95491 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM95491 Open - 10.7270/Q2TX3M56
PubChem CID171844156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCC(n2nc(-c3ccccc3)ccc2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004097/BDB004097.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004097/BDB004097.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004097/BDB004097.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004097/BDB004097.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004097/BDB004097.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM95491 Kd 75000 nM Low DOI: 10.7270/Q2TX3M56 1