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BDBM50645686

E3L065022
Internal ID: BDB065022
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB065022/BDB065022.sdf
Basic Properties
Compound ID
E3L065022
Internal ID
BDB065022
Molecular formula
C24H23N7O
Molecular weight
425.496000
Exact mass
425.196408
XLogP
3.4759
TPSA
91.7700
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
32 / 5
Activity summary
IC50 < 1000.00000000 nM
1 activity record(s) imported
InChIKey
MEYYPLAULVPYIK-IBGZPJMESA-N
SMILES
Cc1nn(C)c2cc(-c3ccc(-n4cnc(NC(=O)[C@H]5CCN(C#N)C5)c4)cc3)ccc12
Aliases
BDBM50645686 (preferred) (3S)-1-cyano-N-[1-[4-(1,3-dimethylindazol-6-yl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide (source_name) BDBM50645686 (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:BDBM50645686 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645686 Open - 10.7270/Q2CR602S PMID: 38897928
PubChem CID177377446 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nn(C)c2cc(-c3ccc(-n4cnc(NC(=O)[C@H]5CCN(C#N)C5)c4)cc3)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065022/BDB065022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065022/BDB065022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065022/BDB065022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065022/BDB065022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065022/BDB065022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50645686 IC50 <1000 nM Uncertain DOI: 10.7270/Q2CR602S
PMID: 38897928 		1