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US10669234, Example 89

E3L018874
Internal ID: BDB018874
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018874/BDB018874.sdf
Basic Properties
Compound ID
E3L018874
Internal ID
BDB018874
Molecular formula
C23H22N6O2
Molecular weight
414.469000
Exact mass
414.180424
XLogP
2.4241
TPSA
105.1200
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
31 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
KEWYUVLIPGUNSG-IBGZPJMESA-N
SMILES
CNC(=O)c1cc(-c2c[nH]c3ncccc23)c2c(c1)N(C(=O)[C@@H]1CCCN1C#N)CC2
Aliases
BDBM445145 (preferred) US10669234, Example 89 (source_name) BDBM445145 (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:BDBM445145 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445145 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197452 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1cc(-c2c[nH]c3ncccc23)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/BDB018874/BDB018874.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018874/BDB018874.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018874/BDB018874.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018874/BDB018874.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018874/BDB018874.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445145 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445145 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1