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BDBM743440

E3L037917
Internal ID: BDB037917
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037917/BDB037917.sdf
Basic Properties
Compound ID
E3L037917
Internal ID
BDB037917
Molecular formula
C16H13N3O4S
Molecular weight
343.364000
Exact mass
343.062677
XLogP
0.4889
TPSA
109.5700
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
BRPRZNMXBNJBAI-UHFFFAOYSA-N
SMILES
NC(=O)c1sc2ccccc2c1C(=O)N1CC2(CC(=O)NC2=O)C1
Aliases
BDBM743440 (preferred) 3-(5,7-Dioxo-2,6-diazaspiro[3.4]octane-2-carbonyl)-1-benzothiophene-2-carboxamide (source_name) BDBM743440 (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:BDBM743440 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743440 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743440 Open - 10.7270/Q2X63SHF
PubChem CID176734187 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1sc2ccccc2c1C(=O)N1CC2(CC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037917/BDB037917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037917/BDB037917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037917/BDB037917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037917/BDB037917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037917/BDB037917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743440 IC50 550 nM Moderate DOI: 10.7270/Q2X63SHF 2 source records