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BDBM50006854

E3L043440

Internal ID: BDB043440

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043440/BDB043440.sdf

Basic Properties

Compound ID

E3L043440

Internal ID

BDB043440

Molecular formula

C32H50N6O7S2

Molecular weight

694.921000

Exact mass

694.318240

XLogP

1.5076

TPSA

196.2100

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

47 / 4

Activity summary

IC50 unknown 0.27000000 nM
1 activity record(s) imported

InChIKey

YYDXQNFKEUELPQ-ZIUUJSQJSA-N

SMILES

CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1

Aliases

BDBM50006854 (preferred) N-[2-(2-Amino-thiazol-4-yl)-1-(1-cyclohexylmethyl-2,4-dihydroxy-hexylcarbamoyl)-ethyl]-2-(morpholine-4-sulfonylamino)-3-phenyl-propionamide (source_name) BDBM50006854 (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:BDBM50006854	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50006854	Open	-	10.1021/jm00092a006 PMID: 1635057
PubChem	CID44320597	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043440/BDB043440.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043440/BDB043440.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043440/BDB043440.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043440/BDB043440.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043440/BDB043440.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50006854	IC50	0.27 nM	Very high	DOI: 10.1021/jm00092a006 PMID: 1635057	1