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US10669234, Example 30

E3L018820
Internal ID: BDB018820
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018820/BDB018820.sdf
Basic Properties
Compound ID
E3L018820
Internal ID
BDB018820
Molecular formula
C18H17F2N5O
Molecular weight
357.364000
Exact mass
357.140117
XLogP
2.4649
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
XOANBZMRYZSVBZ-INIZCTEOSA-N
SMILES
Cc1[nH]ncc1-c1cccc2c1CCN2C(=O)[C@@H]1CC(F)(F)CN1C#N
Aliases
BDBM445091 (preferred) US10669234, Example 30 (source_name) BDBM445091 (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:BDBM445091 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445091 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205376 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]1CC(F)(F)CN1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018820/BDB018820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018820/BDB018820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018820/BDB018820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018820/BDB018820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018820/BDB018820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445091 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445091 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1