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BDBM445150

E3L018879
Internal ID: BDB018879
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB018879/BDB018879.sdf
Basic Properties
Compound ID
E3L018879
Internal ID
BDB018879
Molecular formula
C25H30N4O4
Molecular weight
450.539000
Exact mass
450.226705
XLogP
3.9956
TPSA
91.8400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 550.00000000 nM
2 activity record(s) imported
InChIKey
NZGSHAKWURGIQD-NRFANRHFSA-N
SMILES
CC(=O)Nc1cc(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccn1
Aliases
BDBM445150 (preferred) N-(4-(1-(Cyano-L-prolyl)indolin-4-yl)pyridin-2-yl)acetamide (source_name) BDBM445150 (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:BDBM445150 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM445150 Open - 10.7270/Q22N559S; 10.7270/Q2CN774X
PubChem CID124197424 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)Nc1cc(-c2cccc3c2CCN3C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)ccn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB018879/BDB018879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB018879/BDB018879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB018879/BDB018879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB018879/BDB018879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB018879/BDB018879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445150 IC50 550 nM Moderate DOI: 10.7270/Q22N559S 1
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM445150 IC50 550 nM Moderate DOI: 10.7270/Q2CN774X 1