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BDBM29957

E3L001313

Internal ID: BDB001313

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB001313/BDB001313.sdf

Basic Properties

Compound ID

E3L001313

Internal ID

BDB001313

Molecular formula

C28H45ClFN3O3

Molecular weight

526.137000

Exact mass

525.313348

XLogP

5.4634

TPSA

73.8300

HBA / HBD

4 / 3

Rotatable bonds

Heavy atoms / rings

36 / 3

Activity summary

IC50 unknown 0.10000000 nM
3 activity record(s) imported

InChIKey

LBPSWVGVKWEHLP-IWHLBADBSA-N

SMILES

CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2F)C1

Aliases

BDBM29957 (preferred) (3R)-3-((S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl)-N-((S)-3-cyclohexyl-1-(methylamino)propan-2-yl)piperidine-1-carboxamide (source_name) BDBM29957 (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:BDBM29957	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM29957	Open	-	10.1016/j.bmcl.2009.04.140; 10.1021/ml200137x PMID: 19457666; 24900262
PubChem	CID44143403	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)(CCCCOC)c2cccc(Cl)c2F)C1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001313/BDB001313.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001313/BDB001313.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001313/BDB001313.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001313/BDB001313.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001313/BDB001313.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM29957	IC50	0.73 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM29957	IC50	9.4 nM	Very high	DOI: 10.1021/ml200137x PMID: 24900262	1
Renin P00797 E3 ligase component	BindingDB:BDBM29957	IC50	0.1 nM	Very high	DOI: 10.1016/j.bmcl.2009.04.140 PMID: 19457666	1