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BDBM445158

E3L018887
Internal ID: BDB018887
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018887/BDB018887.sdf
Basic Properties
Compound ID
E3L018887
Internal ID
BDB018887
Molecular formula
C18H16F3N5O
Molecular weight
375.354000
Exact mass
375.130695
XLogP
2.8832
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
27 / 4
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
UJEGNFZIQZQITK-HNNXBMFYSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1Cc2ccc(-c3c[nH]nc3C(F)(F)F)cc2C1
Aliases
BDBM445158 (preferred) (2S)-2-[5-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,3-dihydroisoindole-2-carbonyl]pyrrolidine-1-carbonitrile (source_name) BDBM445158 (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:BDBM445158 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445158 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135205260 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1Cc2ccc(-c3c[nH]nc3C(F)(F)F)cc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018887/BDB018887.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018887/BDB018887.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018887/BDB018887.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018887/BDB018887.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018887/BDB018887.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445158 IC50 <100 nM High DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445158 IC50 <100 nM High DOI: 10.7270/Q2CN774X 1