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US10669234, Example 91

E3L018876
Internal ID: BDB018876
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018876/BDB018876.sdf
Basic Properties
Compound ID
E3L018876
Internal ID
BDB018876
Molecular formula
C26H29N5O3
Molecular weight
459.550000
Exact mass
459.227040
XLogP
4.4273
TPSA
91.4200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
WJDNWLZOVHJGIK-NRFANRHFSA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3ccccc3)cc(-c3nnc[nH]3)cc21
Aliases
BDBM445147 (preferred) US10669234, Example 91 (source_name) BDBM445147 (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:BDBM445147 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445147 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197540 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(-c3ccccc3)cc(-c3nnc[nH]3)cc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018876/BDB018876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018876/BDB018876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018876/BDB018876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018876/BDB018876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018876/BDB018876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component
BindingDB:BDBM445147 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component
BindingDB:BDBM445147 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1