< Back to small molecule database

US20250188078, Ref. PA7

E3L038849
Internal ID: BDB038849
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038849/BDB038849.sdf
Basic Properties
Compound ID
E3L038849
Internal ID
BDB038849
Molecular formula
C19H14N2O2
Molecular weight
302.333000
Exact mass
302.105528
XLogP
4.3897
TPSA
65.9800
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 10180.00000000 nM
1 activity record(s) imported
InChIKey
PWHGNECZRDDHOY-UHFFFAOYSA-N
SMILES
Cc1cccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)c1
Aliases
BDBM748879 (preferred) US20250188078, Ref. PA7 (source_name) BDBM748879 (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:BDBM748879 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748879 Open - 10.7270/Q2959P4M
PubChem CID176780709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(-c2nc(C(=O)O)cc3c2[nH]c2ccccc23)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038849/BDB038849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038849/BDB038849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038849/BDB038849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038849/BDB038849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038849/BDB038849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component
BindingDB:BDBM748879 IC50 10180 nM Low DOI: 10.7270/Q2959P4M 1