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2-Thiohydantoin

E3L048492
Internal ID: BDB048492
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB048492/BDB048492.sdf
Basic Properties
Compound ID
E3L048492
Internal ID
BDB048492
Molecular formula
C3H4N2OS
Molecular weight
116.145000
Exact mass
116.004434
XLogP
-1.0093
TPSA
41.1300
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
7 / 1
Activity summary
Ki unknown 169000.00000000 nM
2 activity record(s) imported
InChIKey
UGWULZWUXSCWPX-UHFFFAOYSA-N
SMILES
O=C1CNC(=S)N1
Aliases
BDBM50207238 (preferred) 2-Thiohydantoin (source_name) BDBM50207238 (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:BDBM50207238 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50207238 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID1274030 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CNC(=S)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048492/BDB048492.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048492/BDB048492.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048492/BDB048492.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048492/BDB048492.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048492/BDB048492.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50207238 IC50 332000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50207238 Ki 169000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1