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US20250289799, Example 211

E3L041249
Internal ID: BDB041249
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041249/BDB041249.sdf
Basic Properties
Compound ID
E3L041249
Internal ID
BDB041249
Molecular formula
C25H31ClF3N7O2
Molecular weight
554.017000
Exact mass
553.217986
XLogP
5.2576
TPSA
83.1200
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 6.10000000 nM
1 activity record(s) imported
InChIKey
RLRFPCNAOQAEEJ-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(Cl)cnn2C(C)C)nc1N(C)CC12CCC(c3nc(C(F)(F)F)cn3C)(CC1)OC2
Aliases
BDBM772050 (preferred) US20250289799, Example 211 (source_name) BDBM772050 (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:BDBM772050 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772050 Open - 10.7270/Q2KS6X99
PubChem CID175907392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(Cl)cnn2C(C)C)nc1N(C)CC12CCC(c3nc(C(F)(F)F)cn3C)(CC1)OC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041249/BDB041249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041249/BDB041249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041249/BDB041249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041249/BDB041249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041249/BDB041249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM772050 IC50 6.1 nM Very high DOI: 10.7270/Q2KS6X99 1