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BDBM18271

E3L000348

Internal ID: BDB000348

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB000348/BDB000348.sdf

Basic Properties

Compound ID

E3L000348

Internal ID

BDB000348

Molecular formula

C28H49N3O4

Molecular weight

491.717000

Exact mass

491.372307

XLogP

3.6837

TPSA

127.6700

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

35 / 1

Activity summary

IC50 unknown 20.00000000 nM
2 activity record(s) imported

InChIKey

PJHHGAVXRVNVSH-NMTNEYKDSA-N

SMILES

CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C

Aliases

BDBM18271 (preferred) (2R,4S,5S,7S)-5-amino-N-butyl-7-{[4-tert-butyl-3-(carbamoylmethoxy)phenyl]methyl}-4-hydroxy-2,8-dimethylnonanamide (source_name) BDBM18271 (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:BDBM18271	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM18271	Open	-	10.1021/jm070314y; 10.1016/S0960-894X(97)10067-1 PMID: 17824679
PubChem	CID23647979	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)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000348/BDB000348.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000348/BDB000348.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB000348/BDB000348.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000348/BDB000348.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB000348/BDB000348.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM18271	IC50	20 nM	High	DOI: 10.1021/jm070314y PMID: 17824679	1
Renin P00797 E3 ligase component	BindingDB:BDBM18271	IC50	20 nM	High	DOI: 10.1016/S0960-894X(97)10067-1	1