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BDBM50054634

E3L045017

Internal ID: BDB045017

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045017/BDB045017.sdf

Basic Properties

Compound ID

E3L045017

Internal ID

BDB045017

Molecular formula

C30H50N4O5

Molecular weight

546.753000

Exact mass

546.378121

XLogP

3.9088

TPSA

102.0200

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

39 / 3

Activity summary

IC50 unknown 0.80000000 nM
2 activity record(s) imported

InChIKey

OVUGSPCSDXUBEX-RBZQAINGSA-N

SMILES

CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)c(OCCCOC)n2)C2CC2)C1

Aliases

BDBM50054634 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-[6-(3-methoxypropoxy)-5-propan-2-yl-2-pyridinyl]piperidine-3,5-dicarboxamide (source_name) BDBM50054634 (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:BDBM50054634	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50054634	Open	-	10.1021/ml500137b PMID: 25050166
PubChem	CID57790561	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)c(OCCCOC)n2)C2CC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045017/BDB045017.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045017/BDB045017.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045017/BDB045017.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045017/BDB045017.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045017/BDB045017.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50054634	IC50	0.8 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1
Renin P00797 E3 ligase component	BindingDB:BDBM50054634	IC50	6 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1