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US10669234, Example 5

E3L018795
Internal ID: BDB018795
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018795/BDB018795.sdf
Basic Properties
Compound ID
E3L018795
Internal ID
BDB018795
Molecular formula
C17H18N4OS
Molecular weight
326.425000
Exact mass
326.120132
XLogP
3.1085
TPSA
60.2300
HBA / HBD
5 / 0
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
JAIBYYLRJLKSSA-HNNXBMFYSA-N
SMILES
CCN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccccc2)cs1
Aliases
BDBM445066 (preferred) US10669234, Example 5 (source_name) BDBM445066 (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:BDBM445066 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445066 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccccc2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018795/BDB018795.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018795/BDB018795.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018795/BDB018795.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018795/BDB018795.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018795/BDB018795.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445066 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445066 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1