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BDBM50451322

E3L056804

Internal ID: BDB056804

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB056804/BDB056804.sdf

Basic Properties

Compound ID

E3L056804

Internal ID

BDB056804

Molecular formula

C31H42ClN3O5

Molecular weight

572.146000

Exact mass

571.281299

XLogP

4.2300

TPSA

125.1200

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

40 / 4

Activity summary

IC50 unknown 0.30000000 nM
2 activity record(s) imported

InChIKey

ABUVEJWOEGTUKX-GFQGUXPNSA-N

SMILES

CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)C2)c1

Aliases

BDBM50451322 (preferred) methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate (source_name) BDBM50451322 (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:BDBM50451322	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50451322	Open	-	10.1016/j.bmcl.2017.09.046 PMID: 28985999
PubChem	CID68417067	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@H]3C[C@@H](N)[C@@H](O)C3)C2)c1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056804/BDB056804.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056804/BDB056804.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB056804/BDB056804.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056804/BDB056804.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB056804/BDB056804.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50451322	IC50	0.3 nM	Very high	DOI: 10.1016/j.bmcl.2017.09.046 PMID: 28985999	1
Renin P00797 E3 ligase component	BindingDB:BDBM50451322	IC50	1.8 nM	Very high	DOI: 10.1016/j.bmcl.2017.09.046 PMID: 28985999	1