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BDBM699789

E3L034818
Internal ID: BDB034818
Activity data available Local docking-ready structure
Dock with P09936
Structure
/e3_file/ligand_db/generated/BDB034818/BDB034818.sdf
Basic Properties
Compound ID
E3L034818
Internal ID
BDB034818
Molecular formula
C17H16N6O2S
Molecular weight
368.422000
Exact mass
368.105545
XLogP
2.7046
TPSA
107.9400
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 90.00000000 nM
1 activity record(s) imported
InChIKey
FHTUUQLCZRZHDL-NSHDSACASA-N
SMILES
Cc1noc(C)c1-c1ccc2nc(NC(=O)[C@H]3CCN(C#N)C3)sc2n1
Aliases
BDBM699789 (preferred) (3S)-1-cyano-N-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]pyrrolidine-3-carboxamide (source_name) BDBM699789 (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:BDBM699789 medium
; target=Ubiquitin carboxyl-terminal hydrolase isozyme L1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM699789 Open - 10.7270/Q26Q22QQ
PubChem CID118980527 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(C#N)C3)sc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB034818/BDB034818.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB034818/BDB034818.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB034818/BDB034818.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB034818/BDB034818.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB034818/BDB034818.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Ubiquitin carboxyl-terminal hydrolase isozyme L1
P09936
E3 ligase component 		BindingDB:BDBM699789 IC50 90 nM High DOI: 10.7270/Q26Q22QQ 1