< Back to small molecule database

BDBM743429

E3L037909
Internal ID: BDB037909
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037909/BDB037909.sdf
Basic Properties
Compound ID
E3L037909
Internal ID
BDB037909
Molecular formula
C18H17N3O4S
Molecular weight
371.418000
Exact mass
371.093977
XLogP
1.0918
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
GGXQIBKADMRLQT-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1c(C(=O)N2CC3(CC(=O)NC3=O)C2)sc2ccccc12
Aliases
BDBM743429 (preferred) 2-(5,7-dioxo-2,6-diazaspiro[3.4]octane-2-carbonyl)-N,N-dimethyl-1-benzothiophene-3-carboxamide (source_name) BDBM743429 (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:BDBM743429 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743429 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743429 Open - 10.7270/Q2X63SHF
PubChem CID176734178 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1c(C(=O)N2CC3(CC(=O)NC3=O)C2)sc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037909/BDB037909.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037909/BDB037909.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037909/BDB037909.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037909/BDB037909.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037909/BDB037909.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743429 IC50 550 nM Moderate DOI: 10.7270/Q2X63SHF 2 source records