< Back to small molecule database

BDBM699795

E3L034821
Internal ID: BDB034821
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034821/BDB034821.sdf
Basic Properties
Compound ID
E3L034821
Internal ID
BDB034821
Molecular formula
C17H18N4O
Molecular weight
294.358000
Exact mass
294.148061
XLogP
2.2779
TPSA
61.0600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 8900.00000000 nM
1 activity record(s) imported
InChIKey
LFNRANSLCDWMQH-HNNXBMFYSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2ccn(Cc3ccccc3)c2)C1
Aliases
BDBM699795 (preferred) (3S)-N-(1-benzylpyrrol-3-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699795 (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:BDBM699795 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699795 Open - 10.7270/Q26Q22QQ
PubChem CID172675537 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2ccn(Cc3ccccc3)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034821/BDB034821.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034821/BDB034821.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034821/BDB034821.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034821/BDB034821.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034821/BDB034821.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699795 IC50 8900 nM Low DOI: 10.7270/Q26Q22QQ 1