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US10669234, Example 29

E3L018819
Internal ID: BDB018819
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018819/BDB018819.sdf
Basic Properties
Compound ID
E3L018819
Internal ID
BDB018819
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-BONVTDFDSA-N
SMILES
N#CN1C[C@@H](F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21
Aliases
BDBM445090 (preferred) US10669234, Example 29 (source_name) BDBM445090 (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:BDBM445090 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445090 Open - 10.7270/Q22N559S
PubChem CID135204674 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1C[C@@H](F)C[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C(F)(F)F)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018819/BDB018819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018819/BDB018819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018819/BDB018819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018819/BDB018819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018819/BDB018819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445090 IC50 <100 nM High DOI: 10.7270/Q22N559S 1