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1-Amino-1,2,3,4-tetrahydropyrimidine-2,4-dione

E3L060400
Internal ID: BDB060400
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060400/BDB060400.sdf
Basic Properties
Compound ID
E3L060400
Internal ID
BDB060400
Molecular formula
C4H5N3O2
Molecular weight
127.103000
Exact mass
127.038176
XLogP
-1.7496
TPSA
80.8800
HBA / HBD
3 / 2
Rotatable bonds
0
Heavy atoms / rings
9 / 1
Activity summary
Ki unknown 40700.00000000 nM
2 activity record(s) imported
InChIKey
IILMINFWXULDNN-UHFFFAOYSA-N
SMILES
Nn1ccc(=O)[nH]c1=O
Aliases
BDBM50549811 (preferred) 1-Amino-1,2,3,4-tetrahydropyrimidine-2,4-dione (source_name) BDBM50549811 (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:BDBM50549811 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549811 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID5743371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nn1ccc(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060400/BDB060400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060400/BDB060400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060400/BDB060400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060400/BDB060400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060400/BDB060400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549811 IC50 84800 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549811 Ki 40700 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1