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US10669234, Example 78

E3L018867
Internal ID: BDB018867
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018867/BDB018867.sdf
Basic Properties
Compound ID
E3L018867
Internal ID
BDB018867
Molecular formula
C16H14N6OS
Molecular weight
338.396000
Exact mass
338.094980
XLogP
1.9851
TPSA
96.9100
HBA / HBD
7 / 0
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
DCBBFYWGMDFIRP-AWEZNQCLSA-N
SMILES
CN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccnc(C#N)c2)cs1
Aliases
BDBM445138 (preferred) US10669234, Example 78 (source_name) BDBM445138 (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:BDBM445138 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445138 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135204741 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)[C@@H]1CCCN1C#N)c1nc(-c2ccnc(C#N)c2)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018867/BDB018867.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018867/BDB018867.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018867/BDB018867.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018867/BDB018867.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018867/BDB018867.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445138 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445138 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1