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BDBM50540625

E3L059956

Internal ID: BDB059956

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB059956/BDB059956.sdf

Basic Properties

Compound ID

E3L059956

Internal ID

BDB059956

Molecular formula

C51H78N10O17

Molecular weight

1103.238000

Exact mass

1102.554641

XLogP

-2.0135

TPSA

437.1200

HBA / HBD

14 / 14

Rotatable bonds

Heavy atoms / rings

78 / 2

Activity summary

IC50 > 64000.00000000 nM
1 activity record(s) imported

InChIKey

AWCRWJKVBPLDIQ-FBCVKHONSA-N

SMILES

CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O

Aliases

BDBM50540625 (preferred) Ac-Leu-Asp-Glu-Glu-Thr-Gly-Ala(cPent)(cPent)-Phe-Leu-NH2 (source_name) BDBM50540625 (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:BDBM50540625	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50540625	Open	-	10.1021/acsmedchemlett.9b00594 PMID: 32435379
PubChem	CID156011324	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059956/BDB059956.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059956/BDB059956.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059956/BDB059956.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059956/BDB059956.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059956/BDB059956.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50540625	IC50	>64000 nM	Low	DOI: 10.1021/acsmedchemlett.9b00594 PMID: 32435379	1