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H-Lys(1)-Trp-Asp-Glu-Glu-Thr-Gly-Glu-Gln-(1)

E3L064802
Internal ID: BDB064802
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064802/BDB064802.sdf
Basic Properties
Compound ID
E3L064802
Internal ID
BDB064802
Molecular formula
C47H66N12O19
Molecular weight
1103.110000
Exact mass
1102.456718
XLogP
-5.4370
TPSA
516.2300
HBA / HBD
16 / 17
Rotatable bonds
17
Heavy atoms / rings
78 / 3
Activity summary
Kd unknown 238.00000000 nM
1 activity record(s) imported
InChIKey
OJIXCTWYAARPLN-MLZIFKSBSA-N
SMILES
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
Aliases
BDBM50639196 (preferred) H-Lys(1)-Trp-Asp-Glu-Glu-Thr-Gly-Glu-Gln-(1) (source_name) BDBM50639196 (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:BDBM50639196 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639196 Open - 10.7270/Q2PK0MSF PMID: 38485922
PubChem CID177376398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064802/BDB064802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064802/BDB064802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064802/BDB064802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064802/BDB064802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064802/BDB064802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639196 Kd 238 nM Moderate DOI: 10.7270/Q2PK0MSF
PMID: 38485922 		1