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US10669234, Example 74

E3L018864
Internal ID: BDB018864
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018864/BDB018864.sdf
Basic Properties
Compound ID
E3L018864
Internal ID
BDB018864
Molecular formula
C22H25N5O3
Molecular weight
407.474000
Exact mass
407.195740
XLogP
3.2370
TPSA
102.3200
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
YFUFTRZKLJPDMZ-IBGZPJMESA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(-c3cn[nH]c3C#N)cccc21
Aliases
BDBM445135 (preferred) US10669234, Example 74 (source_name) BDBM445135 (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:BDBM445135 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445135 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197712 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(-c3cn[nH]c3C#N)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018864/BDB018864.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018864/BDB018864.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018864/BDB018864.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018864/BDB018864.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018864/BDB018864.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445135 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445135 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1