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BDBM699810

E3L034832
Internal ID: BDB034832
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034832/BDB034832.sdf
Basic Properties
Compound ID
E3L034832
Internal ID
BDB034832
Molecular formula
C19H19N5O2S
Molecular weight
381.461000
Exact mass
381.125946
XLogP
3.3521
TPSA
95.0500
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
OMINXWQWLQDKFX-AWEZNQCLSA-N
SMILES
Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(CC#N)C3)sc2c1
Aliases
BDBM699810 (preferred) (3S)-1-(cyanomethyl)-N-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide (source_name) BDBM699810 (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:BDBM699810 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699810 Open - 10.7270/Q26Q22QQ
PubChem CID172189622 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(CC#N)C3)sc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034832/BDB034832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034832/BDB034832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034832/BDB034832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034832/BDB034832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034832/BDB034832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699810 IC50 100000 nM Low DOI: 10.7270/Q26Q22QQ 1