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US10669234, Example 3

E3L018793
Internal ID: BDB018793
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018793/BDB018793.sdf
Basic Properties
Compound ID
E3L018793
Internal ID
BDB018793
Molecular formula
C20H19N3O2
Molecular weight
333.391000
Exact mass
333.147727
XLogP
3.3135
TPSA
56.5700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
IREHCLMOMHIEHD-SFHVURJKSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(Oc3ccccc3)cccc21
Aliases
BDBM445063 (preferred) US10669234, Example 3 (source_name) BDBM445063 (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:BDBM445063 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445063 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885158 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2c(Oc3ccccc3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018793/BDB018793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018793/BDB018793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018793/BDB018793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018793/BDB018793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018793/BDB018793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445063 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445063 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1