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BDBM98678

E3L004380

Internal ID: BDB004380

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB004380/BDB004380.sdf

Basic Properties

Compound ID

E3L004380

Internal ID

BDB004380

Molecular formula

C26H42N4O4

Molecular weight

474.646000

Exact mass

474.320606

XLogP

2.4643

TPSA

103.7900

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

34 / 3

Activity summary

IC50 unknown 0.20000000 nM
4 activity record(s) imported

InChIKey

YOVGCKBDPOHLAV-CNIHBODFSA-N

SMILES

CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O

Aliases

BDBM98678 (preferred) (3s,4r,5r)-N-Cyclopropyl-N'-[(2r)-1-Ethoxy-4-Methylpentan-2-Yl]-4-Hydroxy-N-[5-(Propan-2-Yl)pyridin-2-Yl]piperidine-3,5-Dicarboxamide (source_name) BDBM98678 (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:BDBM98678	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM98678	Open	-	10.7270/Q27P8X1B; 10.1021/ml500137b; 10.1016/j.bmcl.2015.02.003 PMID: 25050166; 25728416
PubChem	CID25143506	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)cn2)C2CC2)[C@@H]1O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004380/BDB004380.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004380/BDB004380.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB004380/BDB004380.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004380/BDB004380.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB004380/BDB004380.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM98678	IC50	2 nM	Very high	DOI: 10.7270/Q27P8X1B	1
Renin P00797 E3 ligase component	BindingDB:BDBM98678	IC50	0.2 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1
Renin P00797 E3 ligase component	BindingDB:BDBM98678	IC50	0.2 nM	Very high	DOI: 10.1016/j.bmcl.2015.02.003 PMID: 25728416	1
Renin P00797 E3 ligase component	BindingDB:BDBM98678	IC50	0.6 nM	Very high	DOI: 10.1021/ml500137b PMID: 25050166	1