< Back to small molecule database

US20240409538, Example 25

E3L035171
Internal ID: BDB035171
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB035171/BDB035171.sdf
Basic Properties
Compound ID
E3L035171
Internal ID
BDB035171
Molecular formula
C26H21F4N7O
Molecular weight
523.494000
Exact mass
523.174371
XLogP
5.2215
TPSA
83.0200
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
KHOQREVRBZGBHO-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1nc2c(Cc3ccc(-c4nc(C(F)(F)F)cn4C)c(F)c3)cccn2n1
Aliases
BDBM707423 (preferred) US20240409538, Example 25 (source_name) BDBM707423 (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:BDBM707423 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM707423 Open - 10.7270/Q2GF1018
PubChem CID171782513 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1nc2c(Cc3ccc(-c4nc(C(F)(F)F)cn4C)c(F)c3)cccn2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035171/BDB035171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035171/BDB035171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035171/BDB035171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035171/BDB035171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035171/BDB035171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component
BindingDB:BDBM707423 IC50 12 nM High DOI: 10.7270/Q2GF1018 1