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BDBM699806

E3L034830
Internal ID: BDB034830
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034830/BDB034830.sdf
Basic Properties
Compound ID
E3L034830
Internal ID
BDB034830
Molecular formula
C18H19N7O2
Molecular weight
365.397000
Exact mass
365.160023
XLogP
0.6756
TPSA
107.1500
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1335.00000000 nM
1 activity record(s) imported
InChIKey
HRDNMLJCFSKTHH-AWEZNQCLSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2nc3n(n2)CCN(C(=O)c2ccccc2)C3)C1
Aliases
BDBM699806 (preferred) (3S)-N-(7-benzoyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699806 (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:BDBM699806 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699806 Open - 10.7270/Q26Q22QQ
PubChem CID172675540 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2nc3n(n2)CCN(C(=O)c2ccccc2)C3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034830/BDB034830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034830/BDB034830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034830/BDB034830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034830/BDB034830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034830/BDB034830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699806 IC50 1335 nM Low DOI: 10.7270/Q26Q22QQ 1