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Hydantoin

E3L060393
Internal ID: BDB060393
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060393/BDB060393.sdf
Basic Properties
Compound ID
E3L060393
Internal ID
BDB060393
Molecular formula
C3H4N2O2
Molecular weight
100.077000
Exact mass
100.027277
XLogP
-1.1742
TPSA
58.2000
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
7 / 1
Activity summary
Ki unknown 43000.00000000 nM
3 activity record(s) imported
InChIKey
WJRBRSLFGCUECM-UHFFFAOYSA-N
SMILES
O=C1CNC(=O)N1
Aliases
BDBM50549804 (preferred) Hydantoin (source_name) BDBM50549804 (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:BDBM50549804 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549804 Open - 10.1021/acsmedchemlett.0c00440; 10.1021/acs.jmedchem.2c01882 PMID: 33488967; 36821822
PubChem CID10006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CNC(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060393/BDB060393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060393/BDB060393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060393/BDB060393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060393/BDB060393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060393/BDB060393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549804 IC50 421000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549804 Ki 43000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549804 Ki 216000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1