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US10669234, Example 105

E3L018883
Internal ID: BDB018883
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018883/BDB018883.sdf
Basic Properties
Compound ID
E3L018883
Internal ID
BDB018883
Molecular formula
C23H22N4O4
Molecular weight
418.453000
Exact mass
418.164105
XLogP
2.2765
TPSA
94.9000
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
FTDLODJAIMNALU-SFHVURJKSA-N
SMILES
CNC(=O)c1cc(-c2ccc3c(c2)OCO3)c2c(c1)N(C(=O)[C@@H]1CCCN1C#N)CC2
Aliases
BDBM445154 (preferred) US10669234, Example 105 (source_name) BDBM445154 (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:BDBM445154 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445154 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205264 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2ccc3c(c2)OCO3)c2c(c1)N(C(=O)[C@@H]1CCCN1C#N)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018883/BDB018883.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018883/BDB018883.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018883/BDB018883.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018883/BDB018883.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018883/BDB018883.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445154 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445154 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1