< Back to small molecule database

BDBM73132

E3L003455
Internal ID: BDB003455
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003455/BDB003455.sdf
Basic Properties
Compound ID
E3L003455
Internal ID
BDB003455
Molecular formula
C26H21F4N7O
Molecular weight
523.494000
Exact mass
523.174371
XLogP
5.4746
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
AAWTXDBQHXTNDH-UHFFFAOYSA-N
SMILES
COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2c1F
Aliases
BDBM73132 (preferred) 6-(4-Cyclopropyl-6-methoxypyrimidin-5-yl)-7-fluoro-1-[[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]pyrazolo[4,3-c]pyridine (source_name) BDBM73132 (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:BDBM73132 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73132 Open - 10.7270/Q25B079J
PubChem CID178289431 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C(F)(F)F)cc4C)cc3)c2c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003455/BDB003455.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003455/BDB003455.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003455/BDB003455.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003455/BDB003455.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003455/BDB003455.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73132 IC50 <20 nM High DOI: 10.7270/Q25B079J 1