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H-Lys(1)-D-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-(1)

E3L064810
Internal ID: BDB064810
Activity data available Local docking-ready structure
Dock with Q14145
Structure
/e3_file/ligand_db/generated/BDB064810/BDB064810.sdf
Basic Properties
Compound ID
E3L064810
Internal ID
BDB064810
Molecular formula
C42H67N11O19
Molecular weight
1030.056000
Exact mass
1029.461469
XLogP
-6.1149
TPSA
500.4400
HBA / HBD
16 / 16
Rotatable bonds
17
Heavy atoms / rings
72 / 1
Activity summary
Kd unknown 7051.00000000 nM
1 activity record(s) imported
InChIKey
FUCFCQJDVXDRBH-QPUXBDTESA-N
SMILES
CC(C)C[C@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)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)NC1=O
Aliases
BDBM50639204 (preferred) H-Lys(1)-D-Leu-Asp-Glu-Glu-Thr-Gly-Glu-Gln-(1) (source_name) BDBM50639204 (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:BDBM50639204 medium
; target=Kelch-like ECH-associated protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50639204 Open - 10.7270/Q2PK0MSF PMID: 38485922
PubChem CID177376405 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)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)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064810/BDB064810.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064810/BDB064810.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064810/BDB064810.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064810/BDB064810.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064810/BDB064810.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Kelch-like ECH-associated protein 1
Q14145
E3 ligase component 		BindingDB:BDBM50639204 Kd 7051 nM Low DOI: 10.7270/Q2PK0MSF
PMID: 38485922 		1