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US10669234, Example 118

E3L018890
Internal ID: BDB018890
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018890/BDB018890.sdf
Basic Properties
Compound ID
E3L018890
Internal ID
BDB018890
Molecular formula
C19H19N5O
Molecular weight
333.395000
Exact mass
333.158960
XLogP
2.1654
TPSA
86.2500
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
QWXLOTOMNSXTBW-KRWDZBQOSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3cccc(N)n3)cccc21
Aliases
BDBM445161 (preferred) US10669234, Example 118 (source_name) BDBM445161 (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:BDBM445161 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445161 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885147 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(-c3cccc(N)n3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018890/BDB018890.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018890/BDB018890.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018890/BDB018890.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018890/BDB018890.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018890/BDB018890.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445161 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445161 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1