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US20250188078, Ref. PA1-14

E3L038911
Internal ID: BDB038911
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038911/BDB038911.sdf
Basic Properties
Compound ID
E3L038911
Internal ID
BDB038911
Molecular formula
C26H20FN3O4S
Molecular weight
489.528000
Exact mass
489.115855
XLogP
5.3539
TPSA
103.3600
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 139.00000000 nM
1 activity record(s) imported
InChIKey
ABHWWUSGIFUMJT-UHFFFAOYSA-N
SMILES
Cc1cc(F)cc2[nH]c3c(-c4ccc(N(C)S(=O)(=O)c5ccccc5)cc4)nc(C(=O)O)cc3c12
Aliases
BDBM748941 (preferred) US20250188078, Ref. PA1-14 (source_name) BDBM748941 (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:BDBM748941 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748941 Open - 10.7270/Q2959P4M
PubChem CID169185961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(F)cc2[nH]c3c(-c4ccc(N(C)S(=O)(=O)c5ccccc5)cc4)nc(C(=O)O)cc3c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038911/BDB038911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038911/BDB038911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038911/BDB038911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038911/BDB038911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038911/BDB038911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748941 IC50 139 nM Moderate DOI: 10.7270/Q2959P4M 1