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US20250188078, Ref. PA1-13A-3

E3L038916
Internal ID: BDB038916
Activity data available Local docking-ready structure
Dock with Q13619
Structure
/e3_file/ligand_db/generated/BDB038916/BDB038916.sdf
Basic Properties
Compound ID
E3L038916
Internal ID
BDB038916
Molecular formula
C24H24FN5O4S
Molecular weight
497.552000
Exact mass
497.153303
XLogP
3.1488
TPSA
109.8400
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 450.00000000 nM
1 activity record(s) imported
InChIKey
GOJGPRZPUVWGKA-UHFFFAOYSA-N
SMILES
CN1CCN(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3cc(F)ccc34)cc2)CC1
Aliases
BDBM748946 (preferred) US20250188078, Ref. PA1-13A-3 (source_name) BDBM748946 (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:BDBM748946 medium
; target=Streptavidin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM748946 Open - 10.7270/Q2959P4M
PubChem CID169185943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(S(=O)(=O)N(C)c2ccc(-c3nc(C(=O)O)cc4c3[nH]c3cc(F)ccc34)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB038916/BDB038916.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB038916/BDB038916.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB038916/BDB038916.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB038916/BDB038916.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB038916/BDB038916.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Streptavidin
Q13619
E3 ligase component 		BindingDB:BDBM748946 IC50 450 nM Moderate DOI: 10.7270/Q2959P4M 1