< Back to small molecule database

US20250188078, Ref. PA26

E3L038854
Internal ID: BDB038854
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038854/BDB038854.sdf
Basic Properties
Compound ID
E3L038854
Internal ID
BDB038854
Molecular formula
C17H14N4O2
Molecular weight
306.325000
Exact mass
306.111676
XLogP
2.7289
TPSA
81.5800
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 4810.00000000 nM
1 activity record(s) imported
InChIKey
SFKCQDLZHOALCO-UHFFFAOYSA-N
SMILES
CN1C=C(c2nc(C(=O)O)cc3c2[nH]c2ccccc23)C=NC1
Aliases
BDBM748884 (preferred) US20250188078, Ref. PA26 (source_name) BDBM748884 (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:BDBM748884 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748884 Open - 10.7270/Q2959P4M
PubChem CID176780699 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1C=C(c2nc(C(=O)O)cc3c2[nH]c2ccccc23)C=NC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038854/BDB038854.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038854/BDB038854.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038854/BDB038854.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038854/BDB038854.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038854/BDB038854.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748884 IC50 4810 nM Low DOI: 10.7270/Q2959P4M 1