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1-Methyluracil

E3L060399
Internal ID: BDB060399
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060399/BDB060399.sdf
Basic Properties
Compound ID
E3L060399
Internal ID
BDB060399
Molecular formula
C5H6N2O2
Molecular weight
126.115000
Exact mass
126.042927
XLogP
-0.9264
TPSA
54.8600
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
9 / 1
Activity summary
Ki unknown 30800.00000000 nM
2 activity record(s) imported
InChIKey
XBCXJKGHPABGSD-UHFFFAOYSA-N
SMILES
Cn1ccc(=O)[nH]c1=O
Aliases
BDBM50549810 (preferred) 1-Methyluracil (source_name) BDBM50549810 (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:BDBM50549810 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549810 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID12009 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060399/BDB060399.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060399/BDB060399.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060399/BDB060399.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060399/BDB060399.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060399/BDB060399.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549810 IC50 65700 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549810 Ki 30800 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1