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BDBM50539550

E3L059863

Internal ID: BDB059863

Activity data available Local docking-ready structure

Dock with Q14145

Structure

/e3_file/ligand_db/generated/BDB059863/BDB059863.sdf

Basic Properties

Compound ID

E3L059863

Internal ID

BDB059863

Molecular formula

C32H36N4O3

Molecular weight

524.665000

Exact mass

524.278741

XLogP

5.7984

TPSA

88.3200

HBA / HBD

4 / 1

Rotatable bonds

Heavy atoms / rings

39 / 5

Activity summary

Kd unknown 0.70000000 nM
2 activity record(s) imported

InChIKey

LOIDURPHCVSHLE-MHZLTWQESA-N

SMILES

CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21

Aliases

BDBM50539550 (preferred) (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (source_name) BDBM50539550 (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:BDBM50539550	medium ; target=Kelch-like ECH-associated protein 1

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50539550	Open	-	10.1016/j.bmcl.2019.126852; 10.7270/Q2NV9PCR PMID: 31898999; 36263945
PubChem	CID135263805	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059863/BDB059863.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059863/BDB059863.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB059863/BDB059863.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059863/BDB059863.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB059863/BDB059863.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50539550	Kd	0.7 nM	Very high	DOI: 10.7270/Q2NV9PCR PMID: 36263945	1
Kelch-like ECH-associated protein 1 Q14145 E3 ligase component	BindingDB:BDBM50539550	Kd	0.7 nM	Very high	DOI: 10.1016/j.bmcl.2019.126852 PMID: 31898999	1