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BDBM594694

E3L029521
Internal ID: BDB029521
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029521/BDB029521.sdf
Basic Properties
Compound ID
E3L029521
Internal ID
BDB029521
Molecular formula
C14H14N4O2S
Molecular weight
302.359000
Exact mass
302.083747
XLogP
1.4747
TPSA
74.3300
HBA / HBD
5 / 2
Rotatable bonds
1
Heavy atoms / rings
21 / 4
Activity summary
Kd unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
WGXNOSHJWDYZLQ-UHFFFAOYSA-N
SMILES
O=C1NC(=O)C2(CCN(c3nc4ccccc4s3)CC2)N1
Aliases
BDBM594694 (preferred) 8-(1,3-Benzothiazol-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (source_name) BDBM594694 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM594694 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM594694 Open - 10.7270/Q2TH8RMF
PubChem CID146189677 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1NC(=O)C2(CCN(c3nc4ccccc4s3)CC2)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029521/BDB029521.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029521/BDB029521.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029521/BDB029521.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029521/BDB029521.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029521/BDB029521.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM594694 Kd 2 nM Very high DOI: 10.7270/Q2TH8RMF 1