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BDBM50305444

E3L051567

Internal ID: BDB051567

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB051567/BDB051567.sdf

Basic Properties

Compound ID

E3L051567

Internal ID

BDB051567

Molecular formula

C30H47ClN4O3

Molecular weight

547.184000

Exact mass

546.333669

XLogP

4.8140

TPSA

93.7000

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

38 / 4

Activity summary

IC50 unknown 17.00000000 nM
2 activity record(s) imported

InChIKey

HPVVKNNRNANXAZ-JUFIIOIISA-N

SMILES

CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1

Aliases

BDBM50305444 (preferred) (R)-3-((S)-1-(3-chlorophenyl)-4-(cyclopropanecarboxamido)-1-hydroxybutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM50305444 (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:BDBM50305444	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50305444	Open	-	10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem	CID46225071	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051567/BDB051567.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051567/BDB051567.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051567/BDB051567.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051567/BDB051567.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051567/BDB051567.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50305444	IC50	79 nM	High	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50305444	IC50	17 nM	High	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1