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BDBM98686

E3L004388

Internal ID: BDB004388

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB004388/BDB004388.sdf

Basic Properties

Compound ID

E3L004388

Internal ID

BDB004388

Molecular formula

C27H44N4O5

Molecular weight

504.672000

Exact mass

504.331171

XLogP

2.3020

TPSA

113.0200

HBA / HBD

7 / 3

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

IC50 unknown 0.30000000 nM
3 activity record(s) imported

InChIKey

WHWGFMLDIJTFCO-XBZNOJLSSA-N

SMILES

CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O

Aliases

BDBM98686 (preferred) (3S,4R,5R)-3-N-cyclopropyl-3-N-(4-ethoxy-5-ethyl-2-pyridinyl)-5-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-4-hydroxypiperidine-3,5-dicarboxamide (source_name) BDBM98686 (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:BDBM98686	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM98686	Open	-	10.7270/Q27P8X1B; 10.1021/ml500137b PMID: 25050166
PubChem	CID25141519	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(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004388/BDB004388.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004388/BDB004388.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004388/BDB004388.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004388/BDB004388.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004388/BDB004388.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM98686	IC50	0.6 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1
Renin P00797 E3 ligase component	BindingDB:BDBM98686	IC50	0.3 nM	Very high	DOI: 10.7270/Q27P8X1B	1
Renin P00797 E3 ligase component	BindingDB:BDBM98686	IC50	2.5 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1