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BDBM50011231

E3L043670

Internal ID: BDB043670

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043670/BDB043670.sdf

Basic Properties

Compound ID

E3L043670

Internal ID

BDB043670

Molecular formula

C35H49N5O7S

Molecular weight

683.872000

Exact mass

683.335270

XLogP

2.9350

TPSA

150.4000

HBA / HBD

9 / 3

Rotatable bonds

Heavy atoms / rings

48 / 5

Activity summary

IC50 unknown 0.60000000 nM
4 activity record(s) imported

InChIKey

UQQFLRHXOJEHKL-BQBSFFJSSA-N

SMILES

CCN1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@@H](CC(=O)N2CCOCC2)Cc2ccccc2)OC1=O

Aliases

BDBM50011231 (preferred) 2-Benzyl-N-{1-[1-cyclohexylmethyl-2-(3-ethyl-2-oxo-oxazolidin-5-yl)-2-hydroxy-ethylcarbamoyl]-2-thiazol-4-yl-ethyl}-4-morpholin-4-yl-4-oxo-butyramide (source_name) BDBM50011231 (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:BDBM50011231	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50011231	Open	-	10.1021/jm00105a073; 10.1021/jm00056a005; 10.1021/jm00056a006 PMID: 1992151; 8474101; 8474102
PubChem	CID10439577	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](Cc2cscn2)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/BDB043670/BDB043670.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043670/BDB043670.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043670/BDB043670.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043670/BDB043670.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043670/BDB043670.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50011231	IC50	8.1 nM	Very high	DOI: 10.1021/jm00056a005 PMID: 8474101	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011231	IC50	8.1 nM	Very high	DOI: 10.1021/jm00056a006 PMID: 8474102	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011231	IC50	0.6 nM	Very high	DOI: 10.1021/jm00105a073 PMID: 1992151	1
Renin P00797 E3 ligase component	BindingDB:BDBM50011231	IC50	8.1 nM	Very high	DOI: 10.1021/jm00105a073 PMID: 1992151	1