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BDBM699820

E3L034837
Internal ID: BDB034837
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034837/BDB034837.sdf
Basic Properties
Compound ID
E3L034837
Internal ID
BDB034837
Molecular formula
C13H17N7O2
Molecular weight
303.326000
Exact mass
303.144373
XLogP
-0.6183
TPSA
107.1500
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 12130.00000000 nM
1 activity record(s) imported
InChIKey
HVQNUDXXFIAAKQ-JTQLQIEISA-N
SMILES
CC(=O)N1CCn2nc(NC(=O)[C@H]3CCN(C#N)C3)nc2C1
Aliases
BDBM699820 (preferred) (3S)-N-(7-acetyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699820 (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:BDBM699820 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699820 Open - 10.7270/Q26Q22QQ
PubChem CID172675542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCn2nc(NC(=O)[C@H]3CCN(C#N)C3)nc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034837/BDB034837.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034837/BDB034837.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034837/BDB034837.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034837/BDB034837.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034837/BDB034837.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699820 IC50 12130 nM Low DOI: 10.7270/Q26Q22QQ 1