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7-(1H-Imidazol-1-yl)-3,4-dihydroquinolin-2(1H)-one

E3L026709
Internal ID: BDB026709
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026709/BDB026709.sdf
Basic Properties
Compound ID
E3L026709
Internal ID
BDB026709
Molecular formula
C12H11N3O
Molecular weight
213.240000
Exact mass
213.090212
XLogP
1.7570
TPSA
46.9200
HBA / HBD
2 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 3
Activity summary
Kd unknown 16.00000000 nM
1 activity record(s) imported
InChIKey
HUMAFQTUANBPFL-UHFFFAOYSA-N
SMILES
O=C1CCc2ccc(-n3ccnc3)cc2N1
Aliases
BDBM562161 (preferred) 7-(1H-Imidazol-1-yl)-3,4-dihydroquinolin-2(1H)-one (source_name) BDBM562161 (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:BDBM562161 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM562161 Open - 10.7270/Q26976S1
PubChem CID137532048 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCc2ccc(-n3ccnc3)cc2N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026709/BDB026709.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026709/BDB026709.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026709/BDB026709.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026709/BDB026709.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026709/BDB026709.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM562161 Kd 16 nM High DOI: 10.7270/Q26976S1 1