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BDBM50594734

E3L062180
Internal ID: BDB062180
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB062180/BDB062180.sdf
Basic Properties
Compound ID
E3L062180
Internal ID
BDB062180
Molecular formula
C13H17N5O2S
Molecular weight
307.379000
Exact mass
307.110296
XLogP
0.7212
TPSA
81.4900
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 230.00000000 nM
1 activity record(s) imported
InChIKey
ONIHSXKWNFYNNS-UHFFFAOYSA-N
SMILES
N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1
Aliases
BDBM50594734 (preferred) 1-cyano-N-(5-morpholin-4-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (source_name) BDBM50594734 (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:BDBM50594734 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594734 Open - 10.7270/Q2BV7MNZ PMID: 34752952
PubChem CID118980476 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062180/BDB062180.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062180/BDB062180.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062180/BDB062180.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062180/BDB062180.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062180/BDB062180.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50594734 IC50 230 nM Moderate DOI: 10.7270/Q2BV7MNZ
PMID: 34752952 		1