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BDBM50325178

E3L052668

Internal ID: BDB052668

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB052668/BDB052668.sdf

Basic Properties

Compound ID

E3L052668

Internal ID

BDB052668

Molecular formula

C33H39Cl3N2O4

Molecular weight

634.044000

Exact mass

632.197541

XLogP

7.3006

TPSA

74.0200

HBA / HBD

5 / 1

Rotatable bonds

Heavy atoms / rings

42 / 4

Activity summary

IC50 unknown 0.09000000 nM
4 activity record(s) imported

InChIKey

UPMYXXWLKPRNBD-RUZDIDTESA-N

SMILES

COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1

Aliases

BDBM50325178 (preferred) (R)-3-amino-N-(2-chloro-5-(3-methoxypropyl)benzyl)-N-cyclopropyl-2-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)benzyl)propanamide (source_name) BDBM50325178 (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:BDBM50325178	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50325178	Open	-	10.1016/j.bmcl.2010.07.127; 10.1016/j.bmcl.2010.07.030 PMID: 20728350; 20673718
PubChem	CID46945859	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COCCCc1ccc(Cl)c(CN(C(=O)[C@@H](CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052668/BDB052668.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052668/BDB052668.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB052668/BDB052668.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052668/BDB052668.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB052668/BDB052668.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50325178	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmcl.2010.07.030 PMID: 20673718	1
Renin P00797 E3 ligase component	BindingDB:BDBM50325178	IC50	0.09 nM	Very high	DOI: 10.1016/j.bmcl.2010.07.127 PMID: 20728350	1
Renin P00797 E3 ligase component	BindingDB:BDBM50325178	IC50	2.4 nM	Very high	DOI: 10.1016/j.bmcl.2010.07.127 PMID: 20728350	1
Renin P00797 E3 ligase component	BindingDB:BDBM50325178	IC50	0.09 nM	Very high	DOI: 10.1016/j.bmcl.2010.07.030 PMID: 20673718	1