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US20250289799, Example 163

E3L041202
Internal ID: BDB041202
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041202/BDB041202.sdf
Basic Properties
Compound ID
E3L041202
Internal ID
BDB041202
Molecular formula
C22H28ClF3N8O
Molecular weight
512.968000
Exact mass
512.202670
XLogP
4.6638
TPSA
85.9200
HBA / HBD
7 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2.30000000 nM
1 activity record(s) imported
InChIKey
LBMZBFNZSIYGTM-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(Cl)cnn2C(C)C)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1
Aliases
BDBM772003 (preferred) US20250289799, Example 163 (source_name) BDBM772003 (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:BDBM772003 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM772003 Open - 10.7270/Q2KS6X99
PubChem CID176244141 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(Cl)cnn2C(C)C)nc1NCC1CCN(c2nc(C(F)(F)F)cn2C)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041202/BDB041202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041202/BDB041202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041202/BDB041202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041202/BDB041202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041202/BDB041202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM772003 IC50 2.3 nM Very high DOI: 10.7270/Q2KS6X99 1