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BDBM50590283

E3L061946
Internal ID: BDB061946
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB061946/BDB061946.sdf
Basic Properties
Compound ID
E3L061946
Internal ID
BDB061946
Molecular formula
C15H14N4OS
Molecular weight
298.371000
Exact mass
298.088832
XLogP
2.5516
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 73.00000000 nM
3 activity record(s) imported
InChIKey
DPOQOSJMDTZFOR-LBPRGKRZSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1
Aliases
BDBM50590283 (preferred) (3S)-1-cyano-N-(5-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide (source_name) BDBM50590283 (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:BDBM50590283 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50590283 Open - 10.7270/Q26Q22QQ; 10.7270/Q27S7SQ9 PMID: 34820624
PubChem CID118980596 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061946/BDB061946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061946/BDB061946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061946/BDB061946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061946/BDB061946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061946/BDB061946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50590283 IC50 550 nM Moderate DOI: 10.7270/Q27S7SQ9
PMID: 34820624 		1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50590283 IC50 580 nM Moderate DOI: 10.7270/Q27S7SQ9
PMID: 34820624 		1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50590283 IC50 73 nM High DOI: 10.7270/Q26Q22QQ 1