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US20250188078, Ref. PA40

E3L038863
Internal ID: BDB038863
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038863/BDB038863.sdf
Basic Properties
Compound ID
E3L038863
Internal ID
BDB038863
Molecular formula
C18H11N7O2
Molecular weight
357.333000
Exact mass
357.097423
XLogP
3.4714
TPSA
126.2800
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 12900.00000000 nM
1 activity record(s) imported
InChIKey
MRRMHJKAUHFNTD-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc(-c2nc(-c3nn[nH]n3)cc3c2[nH]c2ccccc23)cc1
Aliases
BDBM748893 (preferred) US20250188078, Ref. PA40 (source_name) BDBM748893 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13619 CUL4A
Cullin-4A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM748893 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748893 Open - 10.7270/Q2959P4M
PubChem CID169185988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc(-c2nc(-c3nn[nH]n3)cc3c2[nH]c2ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038863/BDB038863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038863/BDB038863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038863/BDB038863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038863/BDB038863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038863/BDB038863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748893 IC50 12900 nM Low DOI: 10.7270/Q2959P4M 1