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BDBM50590284

E3L061947
Internal ID: BDB061947
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB061947/BDB061947.sdf
Basic Properties
Compound ID
E3L061947
Internal ID
BDB061947
Molecular formula
C17H14N4OS
Molecular weight
322.393000
Exact mass
322.088832
XLogP
2.5329
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 600.00000000 nM
2 activity record(s) imported
InChIKey
ICEKJWVSDFOADH-AWEZNQCLSA-N
SMILES
C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1
Aliases
BDBM50590284 (preferred) (3S)-1-cyano-N-[5-(4-ethynylphenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide (source_name) BDBM50590284 (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:BDBM50590284 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590284 Open - 10.7270/Q27S7SQ9 PMID: 34820624
PubChem CID118981108 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(-c2cnc(NC(=O)[C@H]3CCN(C#N)C3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061947/BDB061947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061947/BDB061947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061947/BDB061947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061947/BDB061947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061947/BDB061947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50590284 IC50 830 nM Moderate DOI: 10.7270/Q27S7SQ9
PMID: 34820624 		1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50590284 IC50 600 nM Moderate DOI: 10.7270/Q27S7SQ9
PMID: 34820624 		1