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BDBM699785

E3L034817
Internal ID: BDB034817
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034817/BDB034817.sdf
Basic Properties
Compound ID
E3L034817
Internal ID
BDB034817
Molecular formula
C12H10BrN5OS
Molecular weight
352.217000
Exact mass
350.978943
XLogP
2.1953
TPSA
81.9100
HBA / HBD
6 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2000.00000000 nM
1 activity record(s) imported
InChIKey
SAIXROXHBRYFLU-ZETCQYMHSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2nc3ccc(Br)nc3s2)C1
Aliases
BDBM699785 (preferred) (3S)-N-(5-bromo-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699785 (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:BDBM699785 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699785 Open - 10.7270/Q26Q22QQ
PubChem CID172189635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2nc3ccc(Br)nc3s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034817/BDB034817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034817/BDB034817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034817/BDB034817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034817/BDB034817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034817/BDB034817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699785 IC50 2000 nM Low DOI: 10.7270/Q26Q22QQ 1