< Back to small molecule database

US10669234, Example 35

E3L018825
Internal ID: BDB018825
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018825/BDB018825.sdf
Basic Properties
Compound ID
E3L018825
Internal ID
BDB018825
Molecular formula
C18H17N5O
Molecular weight
319.368000
Exact mass
319.143310
XLogP
1.9782
TPSA
73.1200
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
FJHVMDWNTLUVSA-KRWDZBQOSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3ccnnc3)cccc21
Aliases
BDBM445096 (preferred) US10669234, Example 35 (source_name) BDBM445096 (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:BDBM445096 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445096 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885171 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(-c3ccnnc3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018825/BDB018825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018825/BDB018825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018825/BDB018825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018825/BDB018825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018825/BDB018825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445096 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445096 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1