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BDBM699808

E3L034831
Internal ID: BDB034831
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034831/BDB034831.sdf
Basic Properties
Compound ID
E3L034831
Internal ID
BDB034831
Molecular formula
C21H24N6O2
Molecular weight
392.463000
Exact mass
392.196074
XLogP
2.1019
TPSA
94.2600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 89.00000000 nM
1 activity record(s) imported
InChIKey
DAVSYRJECGSSFM-ZENAZSQFSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2cn(C3CCCN(C(=O)c4ccccc4)C3)cn2)C1
Aliases
BDBM699808 (preferred) (3S)-N-[1-(1-benzoylpiperidin-3-yl)imidazol-4-yl]-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699808 (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:BDBM699808 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699808 Open - 10.7270/Q26Q22QQ
PubChem CID118980856 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2cn(C3CCCN(C(=O)c4ccccc4)C3)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034831/BDB034831.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034831/BDB034831.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034831/BDB034831.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034831/BDB034831.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034831/BDB034831.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699808 IC50 89 nM High DOI: 10.7270/Q26Q22QQ 1