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BDBM445086

E3L018815
Internal ID: BDB018815
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018815/BDB018815.sdf
Basic Properties
Compound ID
E3L018815
Internal ID
BDB018815
Molecular formula
C19H21N5O
Molecular weight
335.411000
Exact mass
335.174610
XLogP
2.5281
TPSA
76.0200
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
SAJCGIOIIFCNBN-KRWDZBQOSA-N
SMILES
Cc1n[nH]c(C)c1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N
Aliases
BDBM445086 (preferred) (2S)-2-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-2,3-dihydroindole-1-carbonyl]pyrrolidine-1-carbonitrile (source_name) BDBM445086 (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:BDBM445086 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445086 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID135204464 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1n[nH]c(C)c1-c1cccc2c1CCN2C(=O)[C@@H]1CCCN1C#N keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018815/BDB018815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018815/BDB018815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018815/BDB018815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018815/BDB018815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018815/BDB018815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445086 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445086 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1