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BDBM50594735

E3L062181
Internal ID: BDB062181
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB062181/BDB062181.sdf
Basic Properties
Compound ID
E3L062181
Internal ID
BDB062181
Molecular formula
C22H18F3N5O
Molecular weight
425.414000
Exact mass
425.146345
XLogP
4.1326
TPSA
66.8500
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 6400.00000000 nM
1 activity record(s) imported
InChIKey
ZQBSDVXCDQHXJS-UHFFFAOYSA-N
SMILES
C#CCCn1cc(-c2cccc3c2ccn3C(=O)C2CCCN2C#N)c(C(F)(F)F)n1
Aliases
BDBM50594735 (preferred) 2-[4-[1-But-3-ynyl-3-(trifluoromethyl)pyrazol-4-yl]indole-1-carbonyl]pyrrolidine-1-carbonitrile (source_name) BDBM50594735 (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:BDBM50594735 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594735 Open - 10.7270/Q2BV7MNZ PMID: 34752952
PubChem CID168282590 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCCn1cc(-c2cccc3c2ccn3C(=O)C2CCCN2C#N)c(C(F)(F)F)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062181/BDB062181.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062181/BDB062181.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062181/BDB062181.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062181/BDB062181.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062181/BDB062181.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50594735 IC50 6400 nM Low DOI: 10.7270/Q2BV7MNZ
PMID: 34752952 		1