< Back to small molecule database

US20250289799, Example 74

E3L041113
Internal ID: BDB041113
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041113/BDB041113.sdf
Basic Properties
Compound ID
E3L041113
Internal ID
BDB041113
Molecular formula
C31H37F3N4O
Molecular weight
538.658000
Exact mass
538.291946
XLogP
8.1721
TPSA
59.9300
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 873.00000000 nM
1 activity record(s) imported
InChIKey
DSJYMTJZBFSCGI-UHFFFAOYSA-N
SMILES
CC(C)Oc1cnc(-c2ccccc2C(C)C)nc1NCC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2
Aliases
BDBM771914 (preferred) US20250289799, Example 74 (source_name) BDBM771914 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q8TAF3 WDR48;KIAA1449;UAF1
WD repeat-containing protein 48		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM771914 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771914 Open - 10.7270/Q2KS6X99
PubChem CID176244108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)Oc1cnc(-c2ccccc2C(C)C)nc1NCC12CCC(c3ccc(C(F)(F)F)cn3)(CC1)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041113/BDB041113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041113/BDB041113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041113/BDB041113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041113/BDB041113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041113/BDB041113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771914 IC50 873 nM Moderate DOI: 10.7270/Q2KS6X99 1