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Uracil

E3L060398
Internal ID: BDB060398
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060398/BDB060398.sdf
Basic Properties
Compound ID
E3L060398
Internal ID
BDB060398
Molecular formula
C4H4N2O2
Molecular weight
112.088000
Exact mass
112.027277
XLogP
-0.9368
TPSA
65.7200
HBA / HBD
2 / 2
Rotatable bonds
0
Heavy atoms / rings
8 / 1
Activity summary
Ki unknown 35000.00000000 nM
3 activity record(s) imported
InChIKey
ISAKRJDGNUQOIC-UHFFFAOYSA-N
SMILES
O=c1cc[nH]c(=O)[nH]1
Aliases
BDBM50549809 (preferred) Uracil (source_name) BDBM50549809 (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:BDBM50549809 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549809 Open - 10.1021/acsmedchemlett.0c00440; 10.1021/acs.jmedchem.2c01882 PMID: 33488967; 36821822
PubChem CID1174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc[nH]c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060398/BDB060398.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060398/BDB060398.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060398/BDB060398.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060398/BDB060398.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060398/BDB060398.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549809 IC50 415000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549809 Ki 212000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549809 Ki 35000 nM Low DOI: 10.1021/acs.jmedchem.2c01882
PMID: 36821822 		1