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BDBM50046776

E3L044876

Internal ID: BDB044876

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044876/BDB044876.sdf

Basic Properties

Compound ID

E3L044876

Internal ID

BDB044876

Molecular formula

C36H55N5O5S

Molecular weight

669.933000

Exact mass

669.392391

XLogP

3.4165

TPSA

135.1000

HBA / HBD

8 / 4

Rotatable bonds

Heavy atoms / rings

47 / 4

Activity summary

IC50 unknown 18.00000000 nM
2 activity record(s) imported

InChIKey

DBYNXNHZNXGNOG-YVNNRUMDSA-N

SMILES

CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1

Aliases

BDBM50046776 (preferred) 2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexylcarbamoyl)-2-thiazol-4-yl-ethyl]-4-(4-methyl-piperazin-1-yl)-4-oxo-butyramide (source_name) BDBM50046776 (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:BDBM50046776	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50046776	Open	-	10.1021/jm00056a005; 10.1021/jm00056a006 PMID: 8474101; 8474102
PubChem	CID9917812	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cscn1)NC(=O)[C@@H](CC(=O)N1CCN(C)CC1)Cc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044876/BDB044876.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044876/BDB044876.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044876/BDB044876.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044876/BDB044876.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044876/BDB044876.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50046776	IC50	18 nM	High	DOI: 10.1021/jm00056a006 PMID: 8474102	1
Renin P00797 E3 ligase component	BindingDB:BDBM50046776	IC50	18 nM	High	DOI: 10.1021/jm00056a005 PMID: 8474101	1