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BDBM50045684

E3L044860

Internal ID: BDB044860

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044860/BDB044860.sdf

Basic Properties

Compound ID

E3L044860

Internal ID

BDB044860

Molecular formula

C38H55N7O6S

Molecular weight

737.968000

Exact mass

737.393453

XLogP

2.2536

TPSA

203.6300

HBA / HBD

9 / 6

Rotatable bonds

Heavy atoms / rings

52 / 5

Activity summary

IC50 unknown 0.54000000 nM
2 activity record(s) imported

InChIKey

FNWHVNIVEHHXBC-AFJKRBKMSA-N

SMILES

NC1CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1

Aliases

BDBM50045684 (preferred) 3-(4-Amino-piperidine-1-sulfonyl)-2-benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-pyridin-2-yl-pentylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-propionamide (source_name) BDBM50045684 (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:BDBM50045684	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50045684	Open	-	10.1021/jm00071a009 PMID: 8410992
PubChem	CID44327278	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	NC1CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044860/BDB044860.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044860/BDB044860.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044860/BDB044860.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044860/BDB044860.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044860/BDB044860.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50045684	IC50	0.7 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045684	IC50	0.54 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1