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BDBM445134

E3L018863
Internal ID: BDB018863
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018863/BDB018863.sdf
Basic Properties
Compound ID
E3L018863
Internal ID
BDB018863
Molecular formula
C18H23BrN2O3
Molecular weight
395.297000
Exact mass
394.089205
XLogP
3.7377
TPSA
49.8500
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 5500.00000000 nM
2 activity record(s) imported
InChIKey
MBSCHPZZVVPDMW-HNNXBMFYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(Br)cccc21
Aliases
BDBM445134 (preferred) tert-Butyl (S)-2-(4-bromoindoline-1-carbonyl)pyrrolidine-1-carboxylate (source_name) BDBM445134 (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:BDBM445134 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445134 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCc2c(Br)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018863/BDB018863.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018863/BDB018863.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018863/BDB018863.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018863/BDB018863.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018863/BDB018863.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445134 IC50 5500 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445134 IC50 5500 nM Low DOI: 10.7270/Q22N559S 1