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US10669234, Example 97

E3L018880
Internal ID: BDB018880
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018880/BDB018880.sdf
Basic Properties
Compound ID
E3L018880
Internal ID
BDB018880
Molecular formula
C17H15F3N6O
Molecular weight
376.342000
Exact mass
376.125944
XLogP
2.3251
TPSA
88.9100
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
ZTFYENXJVUNCMA-ZDUSSCGKSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c1ccnc2-c1cn[nH]c1C(F)(F)F
Aliases
BDBM445151 (preferred) US10669234, Example 97 (source_name) BDBM445151 (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:BDBM445151 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445151 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197457 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2c1ccnc2-c1cn[nH]c1C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018880/BDB018880.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018880/BDB018880.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018880/BDB018880.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018880/BDB018880.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018880/BDB018880.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445151 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445151 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1