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Dub-IN-7

E3L034834
Internal ID: BDB034834
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034834/BDB034834.sdf
Basic Properties
Compound ID
E3L034834
Internal ID
BDB034834
Molecular formula
C17H19N5O
Molecular weight
309.373000
Exact mass
309.158960
XLogP
2.0630
TPSA
73.9500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 1078.00000000 nM
1 activity record(s) imported
InChIKey
WLXFVKSSZWNPNW-HNNXBMFYSA-N
SMILES
N#CN1CCC[C@H](C(=O)Nc2cn(Cc3ccccc3)cn2)C1
Aliases
BDBM699812 (preferred) Dub-IN-7 (source_name) BDBM699812 (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:BDBM699812 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699812 Open - 10.7270/Q26Q22QQ
PubChem CID168679840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H](C(=O)Nc2cn(Cc3ccccc3)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034834/BDB034834.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034834/BDB034834.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034834/BDB034834.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034834/BDB034834.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034834/BDB034834.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699812 IC50 1078 nM Low DOI: 10.7270/Q26Q22QQ 1