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US10669234, Example 70

E3L018860
Internal ID: BDB018860
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018860/BDB018860.sdf
Basic Properties
Compound ID
E3L018860
Internal ID
BDB018860
Molecular formula
C20H27BN2O5
Molecular weight
386.257000
Exact mass
386.201302
XLogP
2.4159
TPSA
71.8100
HBA / HBD
6 / 0
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5500.00000000 nM
1 activity record(s) imported
InChIKey
PUZLOIJEZWAGAD-UHFFFAOYSA-N
SMILES
CCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1Cc1ccc(OC)cc1
Aliases
BDBM445131 (preferred) US10669234, Example 70 (source_name) BDBM445131 (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:BDBM445131 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445131 Open - 10.7270/Q22N559S
PubChem CID140885156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)c1c(B2OC(C)(C)C(C)(C)O2)cnn1Cc1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018860/BDB018860.sdf Generated from canonical SMILES; MOL2/PDBQT repaired by Open Babel fallback
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018860/BDB018860.mol2 Generated from canonical SMILES; repaired after batch conversion failure
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018860/BDB018860.pdbqt Generated from canonical SMILES; repaired after batch conversion failure
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018860/BDB018860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018860/BDB018860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445131 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1