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BDBM50040391

E3L044768

Internal ID: BDB044768

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044768/BDB044768.sdf

Basic Properties

Compound ID

E3L044768

Internal ID

BDB044768

Molecular formula

C33H57N2O6P

Molecular weight

608.801000

Exact mass

608.395424

XLogP

6.5287

TPSA

124.9600

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

42 / 2

Activity summary

IC50 unknown 360.00000000 nM
1 activity record(s) imported

InChIKey

RVYNNDMCHVSLAJ-LDAZMUTJSA-N

SMILES

CCCCNC(=O)[C@@H](C)C[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCCc1ccccc1

Aliases

BDBM50040391 (preferred) [(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(4-phenylbutyl)phosphinic acid (source_name) BDBM50040391 (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:BDBM50040391	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50040391	Open	-	10.1021/jm00030a008 PMID: 8120867
PubChem	CID44364010	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](CC1CCCCC1)NC(=O)[C@H](CCCC)OP(=O)(O)CCCCc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044768/BDB044768.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044768/BDB044768.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044768/BDB044768.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044768/BDB044768.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044768/BDB044768.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50040391	IC50	360 nM	Moderate	DOI: 10.1021/jm00030a008 PMID: 8120867	1