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BDBM581767

E3L028800
Internal ID: BDB028800
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028800/BDB028800.sdf
Basic Properties
Compound ID
E3L028800
Internal ID
BDB028800
Molecular formula
C14H14N4O2
Molecular weight
270.292000
Exact mass
270.111676
XLogP
1.5334
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
NXAGWHLPPNRAJJ-UHFFFAOYSA-N
SMILES
Cn1nc(N2CCC(=O)NC2=O)cc1-c1ccccc1
Aliases
BDBM581767 (preferred) 1-(1-Methyl-5-phenylpyrazol-3-yl)-1,3-diazinane-2,4-dione (source_name) BDBM581767 (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:BDBM581767 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581767 Open - 10.7270/Q24B3549
PubChem CID142623458 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nc(N2CCC(=O)NC2=O)cc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028800/BDB028800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028800/BDB028800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028800/BDB028800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028800/BDB028800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028800/BDB028800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581767 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1