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BDBM50639211

E3L064817

Internal ID: BDB064817

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064817/BDB064817.sdf

Basic Properties

Compound ID

E3L064817

Internal ID

BDB064817

Molecular formula

C42H67N11O19

Molecular weight

1030.056000

Exact mass

1029.461469

XLogP

-6.1149

TPSA

500.4400

HBA / HBD

16 / 16

Rotatable bonds

Heavy atoms / rings

72 / 1

Activity summary

Kd > 10000.00000000 nM
1 activity record(s) imported

InChIKey

FUCFCQJDVXDRBH-VFLUMXDPSA-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

BDBM50639211 (preferred) H-Lys(1)-D-Leu-D-Asp-D-Glu-D-Glu-D-aThr-Gly-D-Glu-Gln-(1) (source_name) BDBM50639211 (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:BDBM50639211	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639211	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376412	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/BDB064817/BDB064817.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064817/BDB064817.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064817/BDB064817.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064817/BDB064817.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064817/BDB064817.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639211	Kd	>10000 nM	Low	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1