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BDBM699800

E3L034825
Internal ID: BDB034825
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034825/BDB034825.sdf
Basic Properties
Compound ID
E3L034825
Internal ID
BDB034825
Molecular formula
C13H13N5O
Molecular weight
255.281000
Exact mass
255.112010
XLogP
1.3044
TPSA
84.8100
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 3670.00000000 nM
1 activity record(s) imported
InChIKey
HHJGYZXSCNPNHK-VIFPVBQESA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)C1
Aliases
BDBM699800 (preferred) (3S)-N-(1H-benzimidazol-2-yl)-1-cyanopyrrolidine-3-carboxamide (source_name) BDBM699800 (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:BDBM699800 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699800 Open - 10.7270/Q26Q22QQ
PubChem CID172189640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034825/BDB034825.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034825/BDB034825.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034825/BDB034825.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034825/BDB034825.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034825/BDB034825.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699800 IC50 3670 nM Low DOI: 10.7270/Q26Q22QQ 1