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US10669234, Example 76

E3L018866
Internal ID: BDB018866
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018866/BDB018866.sdf
Basic Properties
Compound ID
E3L018866
Internal ID
BDB018866
Molecular formula
C23H28N4O3
Molecular weight
408.502000
Exact mass
408.216141
XLogP
3.6194
TPSA
88.7600
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FVXNFTFVFLVUAU-IBGZPJMESA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccnc(N)c3)cccc21
Aliases
BDBM445137 (preferred) US10669234, Example 76 (source_name) BDBM445137 (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:BDBM445137 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445137 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197417 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccnc(N)c3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018866/BDB018866.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018866/BDB018866.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018866/BDB018866.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018866/BDB018866.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018866/BDB018866.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445137 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445137 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1