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US20250289799, Example 155

E3L041194
Internal ID: BDB041194
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB041194/BDB041194.sdf
Basic Properties
Compound ID
E3L041194
Internal ID
BDB041194
Molecular formula
C26H21N5O
Molecular weight
419.488000
Exact mass
419.174610
XLogP
5.8363
TPSA
76.7300
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
HVDHOLMEVYRFTO-UHFFFAOYSA-N
SMILES
c1ccc(-c2ccc(CNc3nc(-c4cccnc4C4CC4)nc4ccoc34)cc2)nc1
Aliases
BDBM771995 (preferred) US20250289799, Example 155 (source_name) BDBM771995 (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:BDBM771995 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM771995 Open - 10.7270/Q2KS6X99
PubChem CID176244166 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(-c2ccc(CNc3nc(-c4cccnc4C4CC4)nc4ccoc34)cc2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041194/BDB041194.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041194/BDB041194.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041194/BDB041194.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041194/BDB041194.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041194/BDB041194.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM771995 IC50 12 nM High DOI: 10.7270/Q2KS6X99 1