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BDBM50006930

E3L043449

Internal ID: BDB043449

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB043449/BDB043449.sdf

Basic Properties

Compound ID

E3L043449

Internal ID

BDB043449

Molecular formula

C67H81N11O23S

Molecular weight

1440.506000

Exact mass

1439.522749

XLogP

0.1007

TPSA

545.3700

HBA / HBD

20 / 18

Rotatable bonds

Heavy atoms / rings

102 / 6

Activity summary

Kd unknown 16.00000000 nM
2 activity record(s) imported

InChIKey

WHORBCNXCLZUFL-HDFZMCSMSA-N

SMILES

CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O

Aliases

BDBM50006930 (preferred) BDBM50006930 (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:BDBM50006930	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006930	Open	-	10.1021/jm5000529 PMID: 24512214

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](CCC(=O)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043449/BDB043449.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043449/BDB043449.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043449/BDB043449.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043449/BDB043449.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043449/BDB043449.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006930	Kd	26 nM	High	DOI: 10.1021/jm5000529 PMID: 24512214	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50006930	Kd	16 nM	High	DOI: 10.1021/jm5000529 PMID: 24512214	1