< Back to small molecule database

BDBM445092

E3L018821
Internal ID: BDB018821
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018821/BDB018821.sdf
Basic Properties
Compound ID
E3L018821
Internal ID
BDB018821
Molecular formula
C17H17N5O
Molecular weight
307.357000
Exact mass
307.143310
XLogP
1.9113
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 55000.00000000 nM
2 activity record(s) imported
InChIKey
GVORCYITLGCSND-INIZCTEOSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2cc(-c3ccn[nH]3)ccc21
Aliases
BDBM445092 (preferred) (2S)-2-[5-(1H-pyrazol-5-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (source_name) BDBM445092 (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:BDBM445092 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445092 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135204357 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2cc(-c3ccn[nH]3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018821/BDB018821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018821/BDB018821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018821/BDB018821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018821/BDB018821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018821/BDB018821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445092 IC50 55000 nM Low DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445092 IC50 55000 nM Low DOI: 10.7270/Q22N559S 1