E3Docker 2.0

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BDBM50011228

E3L043667

Internal ID: BDB043667

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043667/BDB043667.sdf

Basic Properties

Compound ID

E3L043667

Internal ID

BDB043667

Molecular formula

C35H50N6O7

Molecular weight

666.820000

Exact mass

666.374098

XLogP

2.2016

TPSA

166.1900

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

48 / 5

Activity summary

IC50 unknown 0.99000000 nM
5 activity record(s) imported

InChIKey

PYHRUZFMSNLMDD-BQBSFFJSSA-N

SMILES

CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O

Aliases

BDBM50011228 (preferred) 2-Benzyl-N-[1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo-oxazolidin-5-yl)-2-hydroxy-ethylcarbamoyl]-2-(1H-imidazol-4-yl)-ethyl]-4-morpholin-4-yl-4-oxo-butyramide (source_name) BDBM50011228 (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:BDBM50011228	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50011228	Open	-	10.1021/jm00105a073; 10.1021/jm00056a005; 10.1021/jm00169a024 PMID: 1992151; 8474101; 2194033
PubChem	CID44360632	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043667/BDB043667.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043667/BDB043667.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043667/BDB043667.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043667/BDB043667.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043667/BDB043667.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50011228	IC50	1.3 nM	Very high	DOI: 10.1021/jm00056a005 PMID: 8474101	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011228	IC50	1.3 nM	Very high	DOI: 10.1021/jm00105a073 PMID: 1992151	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011228	IC50	0.99 nM	Very high	DOI: 10.1021/jm00105a073 PMID: 1992151	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011228	IC50	1.3 nM	Very high	DOI: 10.1021/jm00169a024 PMID: 2194033	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011228	IC50	0.99 nM	Very high	DOI: 10.1021/jm00169a024 PMID: 2194033	1