< Back to small molecule database

US11414402, Example 25

E3L027183
Internal ID: BDB027183
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB027183/BDB027183.sdf
Basic Properties
Compound ID
E3L027183
Internal ID
BDB027183
Molecular formula
C18H17F3N4O3S
Molecular weight
426.420000
Exact mass
426.097346
XLogP
3.0686
TPSA
86.5300
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
YYIZEUYFMHUAQL-UHFFFAOYSA-N
SMILES
CN(C1CCN(C#N)C1)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
Aliases
BDBM565108 (preferred) US11414402, Example 25 (source_name) BDBM565108 (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:BDBM565108 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM565108 Open - 10.7270/Q2P55RQZ
PubChem CID137352875 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCN(C#N)C1)S(=O)(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027183/BDB027183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027183/BDB027183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027183/BDB027183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027183/BDB027183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027183/BDB027183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM565108 IC50 5500 nM Low DOI: 10.7270/Q2P55RQZ 1