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US10669234, Example 10

E3L018800
Internal ID: BDB018800
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018800/BDB018800.sdf
Basic Properties
Compound ID
E3L018800
Internal ID
BDB018800
Molecular formula
C22H23N3O
Molecular weight
345.446000
Exact mass
345.184112
XLogP
3.8050
TPSA
47.3400
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
GPNAJIZRASNSIG-FQEVSTJZSA-N
SMILES
Cc1cccc(C)c1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N
Aliases
BDBM445071 (preferred) US10669234, Example 10 (source_name) BDBM445071 (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:BDBM445071 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445071 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(C)c1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018800/BDB018800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018800/BDB018800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018800/BDB018800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018800/BDB018800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018800/BDB018800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445071 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445071 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1