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BDBM50045683

E3L044859

Internal ID: BDB044859

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044859/BDB044859.sdf

Basic Properties

Compound ID

E3L044859

Internal ID

BDB044859

Molecular formula

C39H55N7O5

Molecular weight

701.913000

Exact mass

701.426468

XLogP

2.8405

TPSA

186.5600

HBA / HBD

8 / 6

Rotatable bonds

Heavy atoms / rings

51 / 5

Activity summary

IC50 unknown 0.24000000 nM
7 activity record(s) imported

InChIKey

LGVOTNOMAMGKRU-XHRNTERESA-N

SMILES

NC1CCN(C(=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

BDBM50045683 (preferred) 4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cyclohexylmethyl-2,3-dihydroxy-5-pyridin-2-yl-pentylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-4-oxo-butyramide (source_name) BDBM50045683 (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:BDBM50045683	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50045683	Open	-	10.1021/jm00071a009; 10.1016/j.bmc.2020.115466 PMID: 8410992; 32247750
PubChem	CID9853618	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	NC1CCN(C(=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/BDB044859/BDB044859.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044859/BDB044859.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044859/BDB044859.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044859/BDB044859.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044859/BDB044859.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	0.38 nM	Very high	DOI: 10.1016/j.bmc.2020.115466 PMID: 32247750	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	0.39 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	5.5 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	0.38 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	0.24 nM	Very high	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	15 nM	High	DOI: 10.1021/jm00071a009 PMID: 8410992	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045683	IC50	13 nM	High	DOI: 10.1021/jm00071a009 PMID: 8410992	1