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BDBM73143

E3L003464
Internal ID: BDB003464
Activity data available Local docking-ready structure
Dock with Q8TAF3
Structure
/e3_file/ligand_db/generated/BDB003464/BDB003464.sdf
Basic Properties
Compound ID
E3L003464
Internal ID
BDB003464
Molecular formula
C29H21F6N7O
Molecular weight
597.523000
Exact mass
597.171178
XLogP
6.4601
TPSA
83.5400
HBA / HBD
6 / 0
Rotatable bonds
8
Heavy atoms / rings
43 / 6
Activity summary
IC50 < 20.00000000 nM
1 activity record(s) imported
InChIKey
LUEQMDJDMQBRDN-UHFFFAOYSA-N
SMILES
CC#CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC(F)F)ncnc4C4CC4)c(F)c32)cc1
Aliases
BDBM73143 (preferred) 1-[[4-[1-But-2-ynyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-6-[4-cyclopropyl-6-(difluoromethoxy)pyrimidin-5-yl]-7-fluoropyrazolo[4,3-c]pyridine (source_name) BDBM73143 (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:BDBM73143 medium
; target=Ubiquitin carboxyl-terminal hydrolase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM73143 Open - 10.7270/Q25B079J
PubChem CID178289440 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2ncc3cnc(-c4c(OC(F)F)ncnc4C4CC4)c(F)c32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003464/BDB003464.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003464/BDB003464.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003464/BDB003464.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003464/BDB003464.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003464/BDB003464.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase 1
Q8TAF3
E3 ligase component 		BindingDB:BDBM73143 IC50 <20 nM High DOI: 10.7270/Q25B079J 1