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BDBM50200469

E3L048401

Internal ID: BDB048401

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB048401/BDB048401.sdf

Basic Properties

Compound ID

E3L048401

Internal ID

BDB048401

Molecular formula

C58H63N9O22S

Molecular weight

1270.250000

Exact mass

1269.380836

XLogP

0.0401

TPSA

501.5800

HBA / HBD

19 / 16

Rotatable bonds

Heavy atoms / rings

90 / 5

Activity summary

Kd unknown 96.00000000 nM
1 activity record(s) imported

InChIKey

CZWGZUGJDHOPGX-BMMHLTIKSA-N

SMILES

C[C@@H](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)CCNC(=O)c1ccc(N=C=S)cc1C1c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O

Aliases

BDBM50200469 (preferred) BDBM50200469 (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:BDBM50200469	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50200469	Open	-	10.1021/acs.jmedchem.6b00586 PMID: 27690435

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	C[C@@H](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)CCNC(=O)c1ccc(N=C=S)cc1C1c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048401/BDB048401.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048401/BDB048401.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB048401/BDB048401.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048401/BDB048401.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB048401/BDB048401.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50200469	Kd	96 nM	High	DOI: 10.1021/acs.jmedchem.6b00586 PMID: 27690435	1