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US10669234, Example 121

E3L018893
Internal ID: BDB018893
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018893/BDB018893.sdf
Basic Properties
Compound ID
E3L018893
Internal ID
BDB018893
Molecular formula
C18H18N6O
Molecular weight
334.383000
Exact mass
334.154209
XLogP
1.5604
TPSA
99.1400
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
PGWVBDMLLJFVDO-INIZCTEOSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3cnc(N)nc3)cccc21
Aliases
BDBM445164 (preferred) US10669234, Example 121 (source_name) BDBM445164 (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:BDBM445164 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445164 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID140885173 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3cnc(N)nc3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018893/BDB018893.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018893/BDB018893.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018893/BDB018893.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018893/BDB018893.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018893/BDB018893.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445164 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445164 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1