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BDBM50547560

E3L060267

Internal ID: BDB060267

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB060267/BDB060267.sdf

Basic Properties

Compound ID

E3L060267

Internal ID

BDB060267

Molecular formula

C83H127F3N20O21S

Molecular weight

1830.109000

Exact mass

1828.915747

XLogP

-3.1884

TPSA

644.7600

HBA / HBD

22 / 22

Rotatable bonds

Heavy atoms / rings

128 / 4

Activity summary

IC50 unknown 11.00000000 nM
1 activity record(s) imported

InChIKey

DQCFVJGRYDCVAX-HRXOMLOVSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(N)=O

Aliases

BDBM50547560 (preferred) BDBM50547560 (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:BDBM50547560	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50547560	Open	-	10.1016/j.bmc.2020.115738 PMID: 33065433

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C)[C@@H](C)O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060267/BDB060267.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060267/BDB060267.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB060267/BDB060267.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060267/BDB060267.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB060267/BDB060267.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50547560	IC50	11 nM	High	DOI: 10.1016/j.bmc.2020.115738 PMID: 33065433	1