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BTR2000

E3L067391
Internal ID: LIG001961
E3-ligand related No standardized activity value Local docking-ready structure
Dock with Q9Y2M5
Structure
/e3_file/ligand_db/generated/LIG001961/LIG001961.sdf
Basic Properties
Compound ID
E3L067391
Internal ID
LIG001961
Molecular formula
C29H42N6O7S2
Molecular weight
650.824000
Exact mass
650.255640
XLogP
-0.0546
TPSA
214.0200
HBA / HBD
9 / 6
Rotatable bonds
5
Heavy atoms / rings
44 / 3
Activity summary
No standardized activity value was imported for this source record.
InChIKey
ZNQGMYJLKRHAKK-UHFFFAOYSA-N
SMILES
CC(C)CC1NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(N)CSCc2cccc(c2)CSCC(C(N)=O)NC1=O
Aliases
BTR2000 (preferred) e3_ligand:94 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9Y2M5 KLHL20;KLEIP;KLHLX
Kelch-like protein 20
direct_binder e3_ligand Yes Yes medium e3_ligand:94 high
KLHL20
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
e3_ligand 94 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC1NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(N)CSCc2cccc(c2)CSCC(C(N)=O)NC1=O keep_base
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/LIG001961/LIG001961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/LIG001961/LIG001961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/LIG001961/LIG001961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/LIG001961/LIG001961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/LIG001961/LIG001961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
No standardized activity value is available in the imported source data for this compound. The E3 relation and literature/source evidence above are still retained for traceability.