E3Docker 2.0

< Back to small molecule database

BDBM50295169

E3L051250

Internal ID: BDB051250

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB051250/BDB051250.sdf

Basic Properties

Compound ID

E3L051250

Internal ID

BDB051250

Molecular formula

C169H270N62O59

Molecular weight

4114.394000

Exact mass

4112.003309

XLogP

-27.4843

TPSA

2050.8800

HBA / HBD

60 / 75

Rotatable bonds

140

Heavy atoms / rings

290 / 4

Activity summary

Kd unknown 23.00000000 nM
1 activity record(s) imported

InChIKey

RSKHAKDCRLZRNZ-IHVMIVBPSA-N

SMILES

CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O

Aliases

BDBM50295169 (preferred) Ac-Tyr-Gln-Gln-Tyr-Gln-Asp-Ala-Thr-Ala-Asp-Glu-Gln-Gly-Gly-Ser-Gly-Ser-Leu-Asp-Pro-Glu-Thr-Gly-Glu-Tyr-Leu-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-D-Arg-OH (source_name) BDBM50295169 (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:BDBM50295169	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50295169	Open	-	10.1016/j.ejmech.2018.01.063 PMID: 29407955
PubChem	CID145972943	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)[C@@H](C)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051250/BDB051250.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051250/BDB051250.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051250/BDB051250.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051250/BDB051250.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051250/BDB051250.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50295169	Kd	23 nM	High	DOI: 10.1016/j.ejmech.2018.01.063 PMID: 29407955	1