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BDBM73141

E3L003462
Internal ID: BDB003462
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003462/BDB003462.sdf
Basic Properties
Compound ID
E3L003462
Internal ID
BDB003462
Molecular formula
C28H21F4N7O
Molecular weight
547.516000
Exact mass
547.174371
XLogP
5.4772
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
AIAUXCUJGZGYJN-UHFFFAOYSA-N
SMILES
C#CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)c(F)c32)cc1
Aliases
BDBM73141 (preferred) 6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-7-fluoro-1-[[4-[1-prop-2-ynyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[4,3-c]pyridine (source_name) BDBM73141 (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:BDBM73141 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73141 Open - 10.7270/Q25B079J
PubChem CID178289438 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC)ncnc4C4CC4)c(F)c32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003462/BDB003462.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003462/BDB003462.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003462/BDB003462.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003462/BDB003462.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003462/BDB003462.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73141 IC50 <20 nM High DOI: 10.7270/Q25B079J 1