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BDBM445098

E3L018827
Internal ID: BDB018827
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018827/BDB018827.sdf
Basic Properties
Compound ID
E3L018827
Internal ID
BDB018827
Molecular formula
C20H21N5O
Molecular weight
347.422000
Exact mass
347.174610
XLogP
2.7887
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 5
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
MSGKAAMUHQRYPB-SFHVURJKSA-N
SMILES
N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3c[nH]nc3C3CC3)cccc21
Aliases
BDBM445098 (preferred) (2S)-2-[4-(5-cyclopropyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (source_name) BDBM445098 (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:BDBM445098 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445098 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135204986 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCC[C@H]1C(=O)N1CCc2c(-c3c[nH]nc3C3CC3)cccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018827/BDB018827.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018827/BDB018827.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018827/BDB018827.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018827/BDB018827.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018827/BDB018827.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445098 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445098 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1