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BDBM50015995

E3L043875

Internal ID: BDB043875

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043875/BDB043875.sdf

Basic Properties

Compound ID

E3L043875

Internal ID

BDB043875

Molecular formula

C37H62N2O6

Molecular weight

630.911000

Exact mass

630.460788

XLogP

6.3166

TPSA

128.1200

HBA / HBD

6 / 5

Rotatable bonds

Heavy atoms / rings

45 / 2

Activity summary

IC50 unknown 12.00000000 nM
1 activity record(s) imported

InChIKey

OOTMMNDFVJMSQF-MMONKTJSSA-N

SMILES

C=CCCCC(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C

Aliases

BDBM50015995 (preferred) [1-Benzyl-4-(1-cyclohexylmethyl-2-hydroxy-3-hydroxymethyl-5-methyl-hexylcarbamoyl)-2-hydroxy-non-8-enyl]-carbamic acid tert-butyl ester (source_name) BDBM50015995 (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:BDBM50015995	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50015995	Open	-	10.1021/jm00163a059 PMID: 2404121
PubChem	CID44348281	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=CCCCC(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](CO)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043875/BDB043875.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043875/BDB043875.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043875/BDB043875.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043875/BDB043875.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043875/BDB043875.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50015995	IC50	12 nM	High	DOI: 10.1021/jm00163a059 PMID: 2404121	1