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BDBM50639195

E3L064801

Internal ID: BDB064801

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB064801/BDB064801.sdf

Basic Properties

Compound ID

E3L064801

Internal ID

BDB064801

Molecular formula

C63H102N16O20

Molecular weight

1403.601000

Exact mass

1402.745630

XLogP

-5.3686

TPSA

602.4800

HBA / HBD

20 / 20

Rotatable bonds

Heavy atoms / rings

99 / 2

Activity summary

Kd > 10000.00000000 nM
1 activity record(s) imported

InChIKey

SBEDHSKHWZKIJE-KUUIKYMGSA-N

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)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](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC(=O)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O

Aliases

BDBM50639195 (preferred) H-Lys(1)-Leu-Asp-Glu-Thr-Gly-Glu-Phe-Leu-D-Asp(1)-D-Lys-Lys-NH2 (source_name) BDBM50639195 (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:BDBM50639195	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50639195	Open	-	10.7270/Q2PK0MSF PMID: 38485922
PubChem	CID177376397	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)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](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCNC(=O)C[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064801/BDB064801.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064801/BDB064801.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB064801/BDB064801.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064801/BDB064801.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB064801/BDB064801.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50639195	Kd	>10000 nM	Low	DOI: 10.7270/Q2PK0MSF PMID: 38485922	1