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1-Quinolin-6-yl-1,3-diazepane-2,4-dione

E3L003906
Internal ID: BDB003906
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB003906/BDB003906.sdf
Basic Properties
Compound ID
E3L003906
Internal ID
BDB003906
Molecular formula
C14H13N3O2
Molecular weight
255.277000
Exact mass
255.100777
XLogP
2.0712
TPSA
62.3000
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UFIIVBZJRGIEAR-UHFFFAOYSA-N
SMILES
O=C1CCCN(c2ccc3ncccc3c2)C(=O)N1
Aliases
BDBM88521 (preferred) 1-Quinolin-6-yl-1,3-diazepane-2,4-dione (source_name) BDBM88521 (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:BDBM88521 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM88521 Open - 10.7270/Q2TX3M56
PubChem CID171843891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCCN(c2ccc3ncccc3c2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003906/BDB003906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003906/BDB003906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003906/BDB003906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003906/BDB003906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003906/BDB003906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM88521 Kd >100000 nM Low DOI: 10.7270/Q2TX3M56 1