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BDBM743444

E3L037918
Internal ID: BDB037918
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037918/BDB037918.sdf
Basic Properties
Compound ID
E3L037918
Internal ID
BDB037918
Molecular formula
C22H22N4O5S
Molecular weight
454.508000
Exact mass
454.131091
XLogP
0.6943
TPSA
107.1000
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
NSLLAMOCGFKSDX-UHFFFAOYSA-N
SMILES
CC(=O)N1CCN(C(=O)c2sc3ccccc3c2C(=O)N2CC3(CC(=O)NC3=O)C2)CC1
Aliases
BDBM743444 (preferred) 2-[2-(4-Acetylpiperazine-1-carbonyl)-1-benzothiophene-3-carbonyl]-2,6-diazaspiro[3.4]octane-5,7-dione (source_name) BDBM743444 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743444 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743444 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743444 Open - 10.7270/Q2X63SHF
PubChem CID176734188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCN(C(=O)c2sc3ccccc3c2C(=O)N2CC3(CC(=O)NC3=O)C2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037918/BDB037918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037918/BDB037918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037918/BDB037918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037918/BDB037918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037918/BDB037918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743444 IC50 <100 nM High DOI: 10.7270/Q2X63SHF 2 source records