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BDBM50273202

E3L050648

Internal ID: BDB050648

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050648/BDB050648.sdf

Basic Properties

Compound ID

E3L050648

Internal ID

BDB050648

Molecular formula

C28H42N6O4

Molecular weight

526.682000

Exact mass

526.326754

XLogP

2.1715

TPSA

101.8200

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 0.40000000 nM
3 activity record(s) imported

InChIKey

SEGBKNMSWABOBA-VWNXMTODSA-N

SMILES

COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1

Aliases

BDBM50273202 (preferred) 5-(4-Methoxybutyl)-N-(2-Methylpropyl)-N-[(3s,5r)-5-(Morpholine-4-Carbonyl)piperidin-3-Yl]-1-Phenyl-1h-1,2,3-Triazole-4-Carboxamide (source_name) BDBM50273202 (source_id)

E3 Relation

E3 UniProt	Gene / protein	Relation type	Ligand role	Direct	Functional	Docking	Source	Evidence
P00797	REN Renin	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM50273202	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273202	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID58355269	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050648/BDB050648.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050648/BDB050648.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050648/BDB050648.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050648/BDB050648.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050648/BDB050648.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273202	IC50	0.65 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273202	IC50	0.4 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273202	IC50	1 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1