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BDBM50590849

E3L061952

Internal ID: BDB061952

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB061952/BDB061952.sdf

Basic Properties

Compound ID

E3L061952

Internal ID

BDB061952

Molecular formula

C37H52N8O18S

Molecular weight

928.928000

Exact mass

928.312028

XLogP

-5.6310

TPSA

428.6100

HBA / HBD

16 / 14

Rotatable bonds

Heavy atoms / rings

64 / 3

Activity summary

IC50 unknown 2.80000000 nM
2 activity record(s) imported

InChIKey

MMZIIPHPCANRDN-RVMCJEEFSA-N

SMILES

C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O

Aliases

BDBM50590849 (preferred) BDBM50590849 (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:BDBM50590849	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50590849	Open	-	10.7270/Q24Q7ZZW PMID: 36074956

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc2ccc(cc2)OCCSC[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061952/BDB061952.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061952/BDB061952.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB061952/BDB061952.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061952/BDB061952.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB061952/BDB061952.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50590849	IC50	2.8 nM	Very high	DOI: 10.7270/Q24Q7ZZW PMID: 36074956	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50590849	Kd	110 nM	Moderate	DOI: 10.7270/Q24Q7ZZW PMID: 36074956	1