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BDBM699777

E3L034815
Internal ID: BDB034815
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034815/BDB034815.sdf
Basic Properties
Compound ID
E3L034815
Internal ID
BDB034815
Molecular formula
C16H16N4OS
Molecular weight
312.398000
Exact mass
312.104482
XLogP
2.9152
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 4
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
ZXNLZALQOWYWMY-LBPRGKRZSA-N
SMILES
N#CN1CC[C@H](C(=O)Nc2nc3ccc(C4CC4)cc3s2)C1
Aliases
BDBM699777 (preferred) (3S)-1-cyano-N-(6-cyclopropyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide (source_name) BDBM699777 (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:BDBM699777 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699777 Open - 10.7270/Q26Q22QQ
PubChem CID167358315 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CC[C@H](C(=O)Nc2nc3ccc(C4CC4)cc3s2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034815/BDB034815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034815/BDB034815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034815/BDB034815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034815/BDB034815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034815/BDB034815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699777 IC50 12 nM High DOI: 10.7270/Q26Q22QQ 1