< Back to small molecule database

US20250289799, Example 141

E3L041180
Internal ID: BDB041180
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041180/BDB041180.sdf
Basic Properties
Compound ID
E3L041180
Internal ID
BDB041180
Molecular formula
C28H28F3N7O2
Molecular weight
551.573000
Exact mass
551.225658
XLogP
5.4165
TPSA
91.0800
HBA / HBD
8 / 0
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 9.50000000 nM
1 activity record(s) imported
InChIKey
WOUITGFYYPCTCH-UHFFFAOYSA-N
SMILES
COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)C1CC1
Aliases
BDBM771981 (preferred) US20250289799, Example 141 (source_name) BDBM771981 (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:BDBM771981 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771981 Open - 10.7270/Q2KS6X99
PubChem CID176244238 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cnc(-c2c(OC)ncnc2C2CC2)nc1N(Cc1ccc(-c2nc(C(F)(F)F)cn2C)cc1)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041180/BDB041180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041180/BDB041180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041180/BDB041180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041180/BDB041180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041180/BDB041180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771981 IC50 9.5 nM Very high DOI: 10.7270/Q2KS6X99 1