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BDBM50273201

E3L050647

Internal ID: BDB050647

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050647/BDB050647.sdf

Basic Properties

Compound ID

E3L050647

Internal ID

BDB050647

Molecular formula

C28H42N6O4

Molecular weight

526.682000

Exact mass

526.326754

XLogP

2.3068

TPSA

101.8200

HBA / HBD

7 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 1.20000000 nM
3 activity record(s) imported

InChIKey

GFOMGTCEPRKYKB-RPWUZVMVSA-N

SMILES

COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnc1-c1ccccc1

Aliases

BDBM50273201 (preferred) 4-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1,2,4-triazole-3-carboxamide (source_name) BDBM50273201 (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:BDBM50273201	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273201	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID58355540	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnc1-c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050647/BDB050647.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050647/BDB050647.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050647/BDB050647.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050647/BDB050647.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050647/BDB050647.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273201	IC50	1.2 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273201	IC50	1.8 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273201	IC50	1.4 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1