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BDBM17943

E3L000250

Internal ID: BDB000250

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000250/BDB000250.sdf

Basic Properties

Compound ID

E3L000250

Internal ID

BDB000250

Molecular formula

C27H43N3O5

Molecular weight

489.657000

Exact mass

489.320271

XLogP

2.8020

TPSA

121.9600

HBA / HBD

6 / 3

Rotatable bonds

Heavy atoms / rings

35 / 2

Activity summary

IC50 unknown 0.80000000 nM
2 activity record(s) imported

InChIKey

VROPGBJWKDHPPG-ANZJIFDASA-N

SMILES

CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21

Aliases

BDBM17943 (preferred) methyl (3S)-1-[(5S,6S,8R)-5-amino-8-(butylcarbamoyl)-6-hydroxy-3,3,8-trimethyloctanoyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate (source_name) BDBM17943 (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:BDBM17943	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM17943	Open	-	10.1016/S1074-5521(00)00134-4; 10.1016/j.ejmech.2011.03.035 PMID: 10903938; 21497958
PubChem	CID23647856	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@@H](C(=O)OC)Cc2ccccc21	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000250/BDB000250.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000250/BDB000250.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000250/BDB000250.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000250/BDB000250.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000250/BDB000250.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM17943	IC50	0.8 nM	Very high	DOI: 10.1016/S1074-5521(00)00134-4 PMID: 10903938	1
Renin P00797 E3 ligase component	BindingDB:BDBM17943	IC50	0.8 nM	Very high	DOI: 10.1016/j.ejmech.2011.03.035 PMID: 21497958	1