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BDBM50012246

E3L043713

Internal ID: BDB043713

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043713/BDB043713.sdf

Basic Properties

Compound ID

E3L043713

Internal ID

BDB043713

Molecular formula

C31H50N4O9S

Molecular weight

654.827000

Exact mass

654.329850

XLogP

0.6452

TPSA

183.6000

HBA / HBD

9 / 5

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 0.19000000 nM
3 activity record(s) imported

InChIKey

IEWAGORIVPFRDB-FBHWMOSWSA-N

SMILES

COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C

Aliases

BDBM50012246 (preferred) methyl 3-[[(2S,3R,4R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]-3-oxopropanoate (source_name) BDBM50012246 (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:BDBM50012246	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50012246	Open	-	10.1021/jm00111a002 PMID: 2066966
PubChem	CID44300955	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@H](O)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043713/BDB043713.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043713/BDB043713.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043713/BDB043713.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043713/BDB043713.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043713/BDB043713.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50012246	IC50	0.28 nM	Very high	DOI: 10.1021/jm00111a002 PMID: 2066966	1
Renin P00797 E3 ligase component	BindingDB:BDBM50012246	IC50	0.19 nM	Very high	DOI: 10.1021/jm00111a002 PMID: 2066966	2 source records