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BDBM50638864

E3L064769
Internal ID: BDB064769
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB064769/BDB064769.sdf
Basic Properties
Compound ID
E3L064769
Internal ID
BDB064769
Molecular formula
C25H32FN3O7
Molecular weight
505.543000
Exact mass
505.222429
XLogP
1.4000
TPSA
139.9000
HBA / HBD
7 / 3
Rotatable bonds
13
Heavy atoms / rings
36 / 1
Activity summary
IC50 unknown 7700.00000000 nM
1 activity record(s) imported
InChIKey
MXBHZASWVKHGRE-BPXKWBHBSA-N
SMILES
C#Cc1ccc(COC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(=O)CF)C(C)C)cc1
Aliases
BDBM50638864 (preferred) methyl (4S)-4-[[(2S)-2-[[(2S)-2-[(4-ethynylphenyl)methoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]-6-fluoro-5-oxohexanoate (source_name) BDBM50638864 (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:BDBM50638864 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50638864 Open - 10.7270/Q2NS10HJ PMID: 38262120
PubChem CID177376194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#Cc1ccc(COC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)OC)C(=O)CF)C(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064769/BDB064769.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064769/BDB064769.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064769/BDB064769.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064769/BDB064769.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064769/BDB064769.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50638864 IC50 7700 nM Low DOI: 10.7270/Q2NS10HJ
PMID: 38262120 		1