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BDBM50594736

E3L062182
Internal ID: BDB062182
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB062182/BDB062182.sdf
Basic Properties
Compound ID
E3L062182
Internal ID
BDB062182
Molecular formula
C18H14F3N5O
Molecular weight
373.338000
Exact mass
373.115045
XLogP
3.6359
TPSA
77.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 670.00000000 nM
1 activity record(s) imported
InChIKey
SHHFKIWURWHQHE-UHFFFAOYSA-N
SMILES
N#CN1CCCC1C(=O)n1ccc2c(-c3cn[nH]c3C(F)(F)F)cccc21
Aliases
BDBM50594736 (preferred) 2-[4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]indole-1-carbonyl]pyrrolidine-1-carbonitrile (source_name) BDBM50594736 (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:BDBM50594736 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50594736 Open - 10.7270/Q2BV7MNZ PMID: 34752952
PubChem CID168276515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCCC1C(=O)n1ccc2c(-c3cn[nH]c3C(F)(F)F)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB062182/BDB062182.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB062182/BDB062182.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB062182/BDB062182.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB062182/BDB062182.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB062182/BDB062182.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM50594736 IC50 670 nM Moderate DOI: 10.7270/Q2BV7MNZ
PMID: 34752952 		1