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BDBM50638863

E3L064768
Internal ID: BDB064768
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB064768/BDB064768.sdf
Basic Properties
Compound ID
E3L064768
Internal ID
BDB064768
Molecular formula
C23H34FN3O6
Molecular weight
467.538000
Exact mass
467.243164
XLogP
1.8921
TPSA
122.8300
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
33 / 1
Activity summary
IC50 unknown 7700.00000000 nM
1 activity record(s) imported
InChIKey
JYYUGUOJNVQZTQ-YTQUADARSA-N
SMILES
COC(=O)CC[C@H](NC(=O)[C@H](C)NC[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF
Aliases
BDBM50638863 (preferred) methyl (4S)-6-fluoro-4-[[(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butyl]amino]propanoyl]amino]-5-oxohexanoate (source_name) BDBM50638863 (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:BDBM50638863 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638863 Open - 10.7270/Q2NS10HJ PMID: 38262120
PubChem CID177376193 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CC[C@H](NC(=O)[C@H](C)NC[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064768/BDB064768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064768/BDB064768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064768/BDB064768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064768/BDB064768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064768/BDB064768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50638863 IC50 7700 nM Low DOI: 10.7270/Q2NS10HJ
PMID: 38262120 		1