E3Docker 2.0

< Back to small molecule database

BDBM50046779

E3L044879

Internal ID: BDB044879

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044879/BDB044879.sdf

Basic Properties

Compound ID

E3L044879

Internal ID

BDB044879

Molecular formula

C35H55N5O6S

Molecular weight

673.921000

Exact mass

673.387305

XLogP

3.2570

TPSA

175.9000

HBA / HBD

9 / 6

Rotatable bonds

Heavy atoms / rings

47 / 3

Activity summary

IC50 unknown 33.00000000 nM
1 activity record(s) imported

InChIKey

HNBXPQHKNAVDFZ-WRPDIKACSA-N

SMILES

COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1

Aliases

BDBM50046779 (preferred) 3-Amino-N-[1-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-3-methyl-butyramide (source_name) BDBM50046779 (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:BDBM50046779	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50046779	Open	-	10.1021/jm00056a005 PMID: 8474101
PubChem	CID10462166	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044879/BDB044879.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044879/BDB044879.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044879/BDB044879.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044879/BDB044879.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044879/BDB044879.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50046779	IC50	33 nM	High	DOI: 10.1021/jm00056a005 PMID: 8474101	1