< Back to small molecule database

Deoxyuridine

E3L041972
Internal ID: BDB041972
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041972/BDB041972.sdf
Basic Properties
Compound ID
E3L041972
Internal ID
BDB041972
Molecular formula
C9H12N2O5
Molecular weight
228.204000
Exact mass
228.074621
XLogP
-1.8227
TPSA
104.5500
HBA / HBD
5 / 3
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
MXHRCPNRJAMMIM-SHYZEUOFSA-N
SMILES
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
Aliases
BDBM777383 (preferred) Deoxyuridine (source_name) BDBM777383 (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:BDBM777383 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777383 Open - 10.7270/Q2TX3M4R
PubChem CID13712 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 keep_bindingdb_stereo_or_protonation_variant
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041972/BDB041972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041972/BDB041972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041972/BDB041972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041972/BDB041972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041972/BDB041972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777383 Kd >100000 nM Low DOI: 10.7270/Q2TX3M4R 1