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BDBM50273208

E3L050650

Internal ID: BDB050650

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050650/BDB050650.sdf

Basic Properties

Compound ID

E3L050650

Internal ID

BDB050650

Molecular formula

C29H43N5O4

Molecular weight

525.694000

Exact mass

525.331505

XLogP

2.9118

TPSA

88.9300

HBA / HBD

6 / 1

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 2.80000000 nM
3 activity record(s) imported

InChIKey

NZIIDCYRLVLIBY-RPBOFIJWSA-N

SMILES

COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)cnc1-c1ccccc1

Aliases

BDBM50273208 (preferred) 3-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-2-phenylimidazole-4-carboxamide (source_name) BDBM50273208 (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:BDBM50273208	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273208	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID58355464	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)cnc1-c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050650/BDB050650.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050650/BDB050650.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050650/BDB050650.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050650/BDB050650.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050650/BDB050650.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273208	IC50	2.8 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273208	IC50	4.4 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273208	IC50	3.3 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1