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BDBM50645685

E3L065021
Internal ID: BDB065021
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB065021/BDB065021.sdf
Basic Properties
Compound ID
E3L065021
Internal ID
BDB065021
Molecular formula
C21H22N6O2
Molecular weight
390.447000
Exact mass
390.180424
XLogP
1.7570
TPSA
103.0500
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 50.00000000 nM
1 activity record(s) imported
InChIKey
LSHAYFDZIOIKII-KRWDZBQOSA-N
SMILES
C#CCCCNC(=O)c1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1
Aliases
BDBM50645685 (preferred) (3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (source_name) BDBM50645685 (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:BDBM50645685 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645685 Open - 10.7270/Q2CR602S PMID: 38897928
PubChem CID168355575 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCCNC(=O)c1ccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065021/BDB065021.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065021/BDB065021.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065021/BDB065021.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065021/BDB065021.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065021/BDB065021.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50645685 IC50 50 nM High DOI: 10.7270/Q2CR602S
PMID: 38897928 		1