E3Docker 2.0

< Back to small molecule database

BDBM50017777

E3L043951

Internal ID: BDB043951

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043951/BDB043951.sdf

Basic Properties

Compound ID

E3L043951

Internal ID

BDB043951

Molecular formula

C31H46N8O6

Molecular weight

626.759000

Exact mass

626.354031

XLogP

2.3164

TPSA

214.4300

HBA / HBD

8 / 6

Rotatable bonds

Heavy atoms / rings

45 / 3

Activity summary

IC50 unknown 2.00000000 nM
2 activity record(s) imported

InChIKey

HJYJTJPDPDETSI-JYIVOWJTSA-N

SMILES

COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1

Aliases

BDBM50017777 (preferred) N-[1-[1-(4-Azido-1-cyclohexylmethyl-2,3-dihydroxy-butylcarbamoyl)-2-(3H-imidazol-4-yl)-ethylcarbamoyl]-2-(4-methoxy-phenyl)-ethyl]-isobutyramide (source_name) BDBM50017777 (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:BDBM50017777	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50017777	Open	-	10.1021/jm00126a038 PMID: 2657067
PubChem	CID44278182	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043951/BDB043951.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043951/BDB043951.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043951/BDB043951.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043951/BDB043951.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043951/BDB043951.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50017777	IC50	10 nM	Very high	DOI: 10.1021/jm00126a038 PMID: 2657067	1
Renin P00797 E3 ligase component	BindingDB:BDBM50017777	IC50	2 nM	Very high	DOI: 10.1021/jm00126a038 PMID: 2657067	1