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BDBM50054635

E3L045018

Internal ID: BDB045018

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045018/BDB045018.sdf

Basic Properties

Compound ID

E3L045018

Internal ID

BDB045018

Molecular formula

C29H44N4O4

Molecular weight

512.695000

Exact mass

512.336256

XLogP

2.9177

TPSA

95.8300

HBA / HBD

5 / 3

Rotatable bonds

Heavy atoms / rings

37 / 4

Activity summary

IC50 unknown 3.00000000 nM
2 activity record(s) imported

InChIKey

WYBYIBFXOQXYOK-WMTXJRDZSA-N

SMILES

COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@@H](CO)CC(C)C)C2)C2CC2)c2ccccc21

Aliases

BDBM50054635 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-hydroxy-4-methylpentan-2-yl]-5-N-[[1-(3-methoxypropyl)indol-3-yl]methyl]piperidine-3,5-dicarboxamide (source_name) BDBM50054635 (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:BDBM50054635	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50054635	Open	-	10.1021/ml500137b PMID: 25050166
PubChem	CID24875446	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCn1cc(CN(C(=O)[C@H]2CNC[C@@H](C(=O)N[C@@H](CO)CC(C)C)C2)C2CC2)c2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045018/BDB045018.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045018/BDB045018.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045018/BDB045018.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045018/BDB045018.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045018/BDB045018.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50054635	IC50	3 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1
Renin P00797 E3 ligase component	BindingDB:BDBM50054635	IC50	8 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1