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BDBM50305442

E3L051565

Internal ID: BDB051565

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB051565/BDB051565.sdf

Basic Properties

Compound ID

E3L051565

Internal ID

BDB051565

Molecular formula

C29H47ClN4O3

Molecular weight

535.173000

Exact mass

534.333669

XLogP

4.8140

TPSA

93.7000

HBA / HBD

4 / 4

Rotatable bonds

Heavy atoms / rings

37 / 3

Activity summary

IC50 unknown 1.50000000 nM
2 activity record(s) imported

InChIKey

NKSWZMBNAZQJQX-DOBADDLBSA-N

SMILES

CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1

Aliases

BDBM50305442 (preferred) (R)-3-((S)-1-(3-chlorophenyl)-1-hydroxy-4-propionamidobutyl)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM50305442 (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:BDBM50305442	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50305442	Open	-	10.1016/j.bmcl.2009.11.066 PMID: 19959358
PubChem	CID46225073	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051565/BDB051565.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051565/BDB051565.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB051565/BDB051565.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051565/BDB051565.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB051565/BDB051565.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50305442	IC50	1.5 nM	Very high	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50305442	IC50	21 nM	High	DOI: 10.1016/j.bmcl.2009.11.066 PMID: 19959358	1