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BDBM699801

E3L034826
Internal ID: BDB034826
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034826/BDB034826.sdf
Basic Properties
Compound ID
E3L034826
Internal ID
BDB034826
Molecular formula
C18H21N7O
Molecular weight
351.414000
Exact mass
351.180758
XLogP
1.0354
TPSA
90.0800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 2689.00000000 nM
1 activity record(s) imported
InChIKey
XLDISTRIMKRAKR-HNNXBMFYSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2nc3n(n2)CCN(Cc2ccccc2)C3)C1
Aliases
BDBM699801 (preferred) (3S)-N-(7-benzyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699801 (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:BDBM699801 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699801 Open - 10.7270/Q26Q22QQ
PubChem CID172675539 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(Cc2ccccc2)C3)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034826/BDB034826.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034826/BDB034826.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034826/BDB034826.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034826/BDB034826.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034826/BDB034826.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699801 IC50 2689 nM Low DOI: 10.7270/Q26Q22QQ 1