< Back to small molecule database

BDBM743435

E3L037915
Internal ID: BDB037915
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037915/BDB037915.sdf
Basic Properties
Compound ID
E3L037915
Internal ID
BDB037915
Molecular formula
C20H20N4O4S
Molecular weight
412.471000
Exact mass
412.120526
XLogP
0.4354
TPSA
98.8200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
29 / 5
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
OXBDDMWXWRTYKQ-UHFFFAOYSA-N
SMILES
O=C1CC2(CN(C(=O)c3c(C(=O)N4CCNCC4)sc4ccccc34)C2)C(=O)N1
Aliases
BDBM743435 (preferred) 2-[2-(Piperazine-1-carbonyl)-1-benzothiophene-3-carbonyl]-2,6-diazaspiro[3.4]octane-5,7-dione (source_name) BDBM743435 (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:BDBM743435 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM743435 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM743435 Open - 10.7270/Q2X63SHF
PubChem CID176734184 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC2(CN(C(=O)c3c(C(=O)N4CCNCC4)sc4ccccc34)C2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037915/BDB037915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037915/BDB037915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037915/BDB037915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037915/BDB037915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037915/BDB037915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM743435 IC50 <100 nM High DOI: 10.7270/Q2X63SHF 2 source records