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BDBM50045682

E3L044858

Internal ID: BDB044858

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044858/BDB044858.sdf

Basic Properties

Compound ID

E3L044858

Internal ID

BDB044858

Molecular formula

C38H57N5O5

Molecular weight

663.904000

Exact mass

663.435970

XLogP

3.6748

TPSA

157.8800

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

48 / 4

Activity summary

IC50 unknown 0.68000000 nM
2 activity record(s) imported

InChIKey

YHLOJFFKNNXDIO-DIIQFSBDSA-N

SMILES

CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1

Aliases

BDBM50045682 (preferred) (2R)-4-(4-aminopiperidin-1-yl)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-pyridin-2-ylhexan-2-yl]amino]-1-oxopentan-2-yl]-4-oxobutanamide (source_name) BDBM50045682 (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:BDBM50045682	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50045682	Open	-	10.1021/jm00071a009 PMID: 8410992
PubChem	CID15714121	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC[C@H](NC(=O)[C@@H](CC(=O)N1CCC(N)CC1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044858/BDB044858.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044858/BDB044858.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044858/BDB044858.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044858/BDB044858.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044858/BDB044858.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50045682	IC50	0.68 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045682	IC50	1.3 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1