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BDBM50273162

E3L050635

Internal ID: BDB050635

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050635/BDB050635.sdf

Basic Properties

Compound ID

E3L050635

Internal ID

BDB050635

Molecular formula

C25H40N4O3

Molecular weight

444.620000

Exact mass

444.310041

XLogP

3.3101

TPSA

79.6200

HBA / HBD

5 / 2

Rotatable bonds

Heavy atoms / rings

32 / 3

Activity summary

IC50 unknown 0.72000000 nM
3 activity record(s) imported

InChIKey

BWXJQSHHZGLMLF-UXHICEINSA-N

SMILES

COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(C)(C)O)C2)nc2ccccc21

Aliases

BDBM50273162 (preferred) N-[(3S,5R)-5-(2-hydroxypropan-2-yl)piperidin-3-yl]-1-(4-methoxybutyl)-N-(2-methylpropyl)benzimidazole-2-carboxamide (source_name) BDBM50273162 (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:BDBM50273162	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273162	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID58355435	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(C)(C)O)C2)nc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050635/BDB050635.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050635/BDB050635.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050635/BDB050635.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050635/BDB050635.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050635/BDB050635.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273162	IC50	0.72 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273162	IC50	1.5 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273162	IC50	2.6 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1