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US11319287, Example 16

E3L025629
Internal ID: BDB025629
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB025629/BDB025629.sdf
Basic Properties
Compound ID
E3L025629
Internal ID
BDB025629
Molecular formula
C17H16N4O2
Molecular weight
308.341000
Exact mass
308.127326
XLogP
2.1762
TPSA
73.3700
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
ZJKVBBCHWJGSFD-HNNXBMFYSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2cc(-c3ccno3)ccc21
Aliases
BDBM552961 (preferred) US11319287, Example 16 (source_name) BDBM552961 (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:BDBM552961 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM552961 Open - 10.7270/Q2CN774X
PubChem CID164607817 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2cc(-c3ccno3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB025629/BDB025629.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB025629/BDB025629.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB025629/BDB025629.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB025629/BDB025629.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB025629/BDB025629.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM552961 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1