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BDBM50054639

E3L045021

Internal ID: BDB045021

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB045021/BDB045021.sdf

Basic Properties

Compound ID

E3L045021

Internal ID

BDB045021

Molecular formula

C27H43N3O3

Molecular weight

457.659000

Exact mass

457.330442

XLogP

4.0985

TPSA

70.6700

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

33 / 3

Activity summary

IC50 unknown 4.00000000 nM
2 activity record(s) imported

InChIKey

KHQYOJGTMKRDLI-YTFSRNRJSA-N

SMILES

CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cc2)C2CC2)C1

Aliases

BDBM50054639 (preferred) (3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-4-methylpentan-2-yl]-5-N-(4-propan-2-ylphenyl)piperidine-3,5-dicarboxamide (source_name) BDBM50054639 (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:BDBM50054639	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50054639	Open	-	10.1021/ml500137b PMID: 25050166
PubChem	CID118709232	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)cc2)C2CC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045021/BDB045021.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045021/BDB045021.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB045021/BDB045021.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045021/BDB045021.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB045021/BDB045021.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50054639	IC50	5340 nM	Low	DOI: 10.1021/ml500137b PMID: 25050166	1
Renin P00797 E3 ligase component	BindingDB:BDBM50054639	IC50	4 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1