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BDBM50200472

E3L048404

Internal ID: BDB048404

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048404/BDB048404.sdf

Basic Properties

Compound ID

E3L048404

Internal ID

BDB048404

Molecular formula

C67H81N11O22S

Molecular weight

1424.507000

Exact mass

1423.527834

XLogP

0.9963

TPSA

536.4700

HBA / HBD

20 / 17

Rotatable bonds

Heavy atoms / rings

101 / 5

Activity summary

Kd unknown 26.00000000 nM
1 activity record(s) imported

InChIKey

CDBOFUVFGFQICL-IEZRXWCASA-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(=O)c1ccc(N=C=S)cc1C1c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](C)O)C(N)=O

Aliases

BDBM50200472 (preferred) BDBM50200472 (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:BDBM50200472	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200472	Open	-	10.1021/acs.jmedchem.6b00586 PMID: 27690435

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(=O)c1ccc(N=C=S)cc1C1c2ccc(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/BDB048404/BDB048404.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048404/BDB048404.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048404/BDB048404.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048404/BDB048404.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048404/BDB048404.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200472	Kd	26 nM	High	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1