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Furagin

E3L060397
Internal ID: BDB060397
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB060397/BDB060397.sdf
Basic Properties
Compound ID
E3L060397
Internal ID
BDB060397
Molecular formula
C10H8N4O5
Molecular weight
264.197000
Exact mass
264.049469
XLogP
0.7386
TPSA
118.0500
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 > 1000000.00000000 nM
1 activity record(s) imported
InChIKey
DECBQELQORZLLP-UAIOPKHMSA-N
SMILES
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1
Aliases
BDBM50549808 (preferred) Furagin (source_name) BDBM50549808 (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:BDBM50549808 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50549808 Open - 10.1021/acsmedchemlett.0c00440 PMID: 33488967
PubChem CID6870646 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060397/BDB060397.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060397/BDB060397.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060397/BDB060397.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060397/BDB060397.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060397/BDB060397.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50549808 IC50 >1000000 nM Low DOI: 10.1021/acsmedchemlett.0c00440
PMID: 33488967 		1