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US10669234, Example 21

E3L018811
Internal ID: BDB018811
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018811/BDB018811.sdf
Basic Properties
Compound ID
E3L018811
Internal ID
BDB018811
Molecular formula
C18H19N5O
Molecular weight
321.384000
Exact mass
321.158960
XLogP
2.2197
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
FVZXOSYEKUHRSU-KRWDZBQOSA-N
SMILES
Cc1[nH]ncc1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N
Aliases
BDBM445082 (preferred) US10669234, Example 21 (source_name) BDBM445082 (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:BDBM445082 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445082 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1[nH]ncc1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018811/BDB018811.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018811/BDB018811.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018811/BDB018811.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018811/BDB018811.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018811/BDB018811.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445082 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445082 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1