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BDBM699811

E3L034833
Internal ID: BDB034833
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034833/BDB034833.sdf
Basic Properties
Compound ID
E3L034833
Internal ID
BDB034833
Molecular formula
C17H12N4OS
Molecular weight
320.377000
Exact mass
320.073182
XLogP
3.3922
TPSA
69.0200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XVCURNJRZPTROS-UHFFFAOYSA-N
SMILES
N#CN1CCc2cc(NC(=O)c3nc4ccccc4s3)ccc21
Aliases
BDBM699811 (preferred) N-(1-cyano-2,3-dihydroindol-5-yl)-1,3-benzothiazole-2-carboxamide (source_name) BDBM699811 (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:BDBM699811 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699811 Open - 10.7270/Q26Q22QQ
PubChem CID170709728 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#CN1CCc2cc(NC(=O)c3nc4ccccc4s3)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034833/BDB034833.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034833/BDB034833.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034833/BDB034833.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034833/BDB034833.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034833/BDB034833.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699811 IC50 100000 nM Low DOI: 10.7270/Q26Q22QQ 1