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BDBM743452

E3L037925
Internal ID: BDB037925
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037925/BDB037925.sdf
Basic Properties
Compound ID
E3L037925
Internal ID
BDB037925
Molecular formula
C18H19N3O3S
Molecular weight
357.435000
Exact mass
357.114712
XLogP
1.4516
TPSA
69.7200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 150000.00000000 nM
2 activity record(s) imported
InChIKey
TYGIXGUEHZEIQM-UHFFFAOYSA-N
SMILES
CN(C)C(=O)c1sc2ccccc2c1CN1CC2(CC(=O)NC2=O)C1
Aliases
BDBM743452 (preferred) 3-[(5,7-dioxo-2,6-diazaspiro[3.4]octan-2-yl)methyl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (source_name) BDBM743452 (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:BDBM743452 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743452 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743452 Open - 10.7270/Q2X63SHF
PubChem CID176734195 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1sc2ccccc2c1CN1CC2(CC(=O)NC2=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037925/BDB037925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037925/BDB037925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037925/BDB037925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037925/BDB037925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037925/BDB037925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743452 IC50 150000 nM Low DOI: 10.7270/Q2X63SHF 2 source records