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US10669234, Example 15

E3L018805
Internal ID: BDB018805
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018805/BDB018805.sdf
Basic Properties
Compound ID
E3L018805
Internal ID
BDB018805
Molecular formula
C21H21N3O2
Molecular weight
347.418000
Exact mass
347.163377
XLogP
2.8131
TPSA
56.5700
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
DJQHWGVEXLMBAZ-UZLBHIALSA-N
SMILES
CO[C@@H]1C[C@@H](C(=O)N2CCc3c(-c4ccccc4)cccc32)N(C#N)C1
Aliases
BDBM445076 (preferred) US10669234, Example 15 (source_name) BDBM445076 (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:BDBM445076 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445076 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140318280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO[C@@H]1C[C@@H](C(=O)N2CCc3c(-c4ccccc4)cccc32)N(C#N)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018805/BDB018805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018805/BDB018805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018805/BDB018805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018805/BDB018805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018805/BDB018805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445076 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445076 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1