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BDBM50273163

E3L050636

Internal ID: BDB050636

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB050636/BDB050636.sdf

Basic Properties

Compound ID

E3L050636

Internal ID

BDB050636

Molecular formula

C28H48N6O3

Molecular weight

516.731000

Exact mass

516.378789

XLogP

3.3113

TPSA

99.6900

HBA / HBD

7 / 2

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 0.20000000 nM
3 activity record(s) imported

InChIKey

OBCCQWIGAUDFNW-YADHBBJMSA-N

SMILES

CCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1

Aliases

BDBM50273163 (preferred) 2-tert-butyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-4-(pentylamino)pyrimidine-5-carboxamide (source_name) BDBM50273163 (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:BDBM50273163	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50273163	Open	-	10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem	CID59625541	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050636/BDB050636.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050636/BDB050636.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB050636/BDB050636.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050636/BDB050636.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB050636/BDB050636.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50273163	IC50	5.4 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273163	IC50	0.64 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1
Renin P00797 E3 ligase component	BindingDB:BDBM50273163	IC50	0.2 nM	Very high	DOI: 10.1016/j.bmc.2018.04.051 PMID: 29754833	1