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Ac-Arg-Arg-Pro-Glu-Thr-Gly-Glu-Phe-Arg-Arg-NH2

E3L064794
Internal ID: BDB064794
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064794/BDB064794.sdf
Basic Properties
Compound ID
E3L064794
Internal ID
BDB064794
Molecular formula
C56H93N23O16
Molecular weight
1344.505000
Exact mass
1343.717064
XLogP
-8.1166
TPSA
667.7300
HBA / HBD
18 / 25
Rotatable bonds
44
Heavy atoms / rings
95 / 2
Activity summary
Kd > 10000.00000000 nM
1 activity record(s) imported
InChIKey
AFHWIOGITVXPBM-MZRLTUKFSA-N
SMILES
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=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](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O
Aliases
BDBM50639188 (preferred) Ac-Arg-Arg-Pro-Glu-Thr-Gly-Glu-Phe-Arg-Arg-NH2 (source_name) BDBM50639188 (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:BDBM50639188 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639188 Open - 10.7270/Q2PK0MSF PMID: 38485922
PubChem CID177376390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Reference CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=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](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064794/BDB064794.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064794/BDB064794.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064794/BDB064794.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064794/BDB064794.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064794/BDB064794.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639188 Kd >10000 nM Low DOI: 10.7270/Q2PK0MSF
PMID: 38485922 		1