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(2S,4S)-4-fluoro-2-(4-(5-

E3L025642
Internal ID: BDB025642
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB025642/BDB025642.sdf
Basic Properties
Compound ID
E3L025642
Internal ID
BDB025642
Molecular formula
C18H15F4N5O
Molecular weight
393.344000
Exact mass
393.121273
XLogP
2.8781
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 100.00000000 nM
1 activity record(s) imported
InChIKey
AHCBJXSHVXHGHF-WRXSAAJRSA-N
SMILES
N#CN1CC(F)C[C@H]1C(=O)N1CCc2c(-c3c[nH]nc3C(F)(F)F)cccc21
Aliases
BDBM552974 (preferred) (2S,4S)-4-fluoro-2-(4-(5- (source_name) BDBM552974 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09936 UCHL1
Ubiquitin carboxyl-terminal hydrolase isozyme L1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM552974 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552974 Open - 10.7270/Q2CN774X
PubChem CID164607828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC(F)C[C@H]1C(=O)N1CCc2c(-c3c[nH]nc3C(F)(F)F)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025642/BDB025642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025642/BDB025642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025642/BDB025642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025642/BDB025642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025642/BDB025642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM552974 IC50 <100 nM High DOI: 10.7270/Q2CN774X 1