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US10669234, Example 122

E3L018894
Internal ID: BDB018894
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018894/BDB018894.sdf
Basic Properties
Compound ID
E3L018894
Internal ID
BDB018894
Molecular formula
C20H18N6O
Molecular weight
358.405000
Exact mass
358.154209
XLogP
2.4595
TPSA
88.9100
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
ITVHSCOFHWBGHL-KRWDZBQOSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3n[nH]c4ncccc34)cccc21
Aliases
BDBM445165 (preferred) US10669234, Example 122 (source_name) BDBM445165 (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:BDBM445165 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445165 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205141 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(-c3n[nH]c4ncccc34)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018894/BDB018894.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018894/BDB018894.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018894/BDB018894.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018894/BDB018894.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018894/BDB018894.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445165 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445165 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1