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Ac-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-NH2

E3L064796
Internal ID: BDB064796
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064796/BDB064796.sdf
Basic Properties
Compound ID
E3L064796
Internal ID
BDB064796
Molecular formula
C44H72N12O20
Molecular weight
1089.124000
Exact mass
1088.498583
XLogP
-6.6233
TPSA
543.5300
HBA / HBD
17 / 17
Rotatable bonds
39
Heavy atoms / rings
76 / 0
Activity summary
Kd unknown 328.00000000 nM
1 activity record(s) imported
InChIKey
PGNGCVJMNTYESM-QJJPRLFZSA-N
SMILES
CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
Aliases
BDBM50639190 (preferred) Ac-Lys-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-NH2 (source_name) BDBM50639190 (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:BDBM50639190 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639190 Open - 10.7270/Q2PK0MSF PMID: 38485922
PubChem CID177376392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064796/BDB064796.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064796/BDB064796.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064796/BDB064796.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064796/BDB064796.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064796/BDB064796.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639190 Kd 328 nM Moderate DOI: 10.7270/Q2PK0MSF
PMID: 38485922 		1