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cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-Lys-Lys-Leu]

E3L064800
Internal ID: BDB064800
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064800/BDB064800.sdf
Basic Properties
Compound ID
E3L064800
Internal ID
BDB064800
Molecular formula
C58H91N13O20
Molecular weight
1290.437000
Exact mass
1289.650332
XLogP
-3.9930
TPSA
541.5700
HBA / HBD
18 / 18
Rotatable bonds
26
Heavy atoms / rings
91 / 2
Activity summary
Kd unknown 306.00000000 nM
1 activity record(s) imported
InChIKey
LBIPSSGIDFFBJP-NKWIGVHQSA-N
SMILES
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
Aliases
BDBM50639194 (preferred) cyclo[Asp-Glu-Glu-Thr-Gly-Glu-Phe-Leu-Lys-Lys-Leu] (source_name) BDBM50639194 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q14145 KEAP1;INRF2;KIAA0132;KLHL19
Kelch-like ECH-associated protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50639194 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639194 Open - 10.7270/Q2PK0MSF PMID: 38485922
PubChem CID177376396 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064800/BDB064800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064800/BDB064800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064800/BDB064800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064800/BDB064800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064800/BDB064800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639194 Kd 306 nM Moderate DOI: 10.7270/Q2PK0MSF
PMID: 38485922 		1