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BDBM50003186

E3L043187

Internal ID: BDB043187

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043187/BDB043187.sdf

Basic Properties

Compound ID

E3L043187

Internal ID

BDB043187

Molecular formula

C32H48N4O8

Molecular weight

616.756000

Exact mass

616.347214

XLogP

2.2666

TPSA

172.1600

HBA / HBD

8 / 5

Rotatable bonds

Heavy atoms / rings

44 / 3

Activity summary

IC50 unknown 610.00000000 nM
2 activity record(s) imported

InChIKey

KFDITVSMQWLPBY-MVVJZGTDSA-N

SMILES

CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O

Aliases

BDBM50003186 (preferred) [1-(4-Cyclohexylmethyl-3-hydroxy-2,6,10-trioxo-1-oxa-5,11-diaza-cyclotetradec-7-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid tert-butyl ester (source_name) BDBM50003186 (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:BDBM50003186	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50003186	Open	-	10.1021/jm00113a005; 10.1021/jm00099a004 PMID: 1895289; 1433190
PubChem	CID44324268	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCCCOC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043187/BDB043187.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043187/BDB043187.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043187/BDB043187.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043187/BDB043187.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043187/BDB043187.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50003186	IC50	610 nM	Moderate	DOI: 10.1021/jm00099a004 PMID: 1433190	1
Renin P00797 E3 ligase component	BindingDB:BDBM50003186	IC50	7000 nM	Low	DOI: 10.1021/jm00113a005 PMID: 1895289	1