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BDBM50392953

E3L054974

Internal ID: BDB054974

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054974/BDB054974.sdf

Basic Properties

Compound ID

E3L054974

Internal ID

BDB054974

Molecular formula

C30H45ClN4O4

Molecular weight

561.167000

Exact mass

560.312934

XLogP

2.9275

TPSA

119.1300

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

39 / 6

Activity summary

IC50 unknown 0.90000000 nM
3 activity record(s) imported

InChIKey

MGQQKSSUXHKDSK-DLUCIBEJSA-N

SMILES

CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2

Aliases

BDBM50392953 (preferred) (2R,4S,5S)-5-amino-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-2-ethyl-4-hydroxy-N-(5-hydroxy-2-adamantyl)hexanamide (source_name) BDBM50392953 (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:BDBM50392953	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50392953	Open	-	10.1016/j.bmcl.2015.02.003; 10.1021/ml300168e PMID: 25728416; 24900544
PubChem	CID53232612	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NC1C2CC3CC1CC(O)(C3)C2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054974/BDB054974.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054974/BDB054974.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054974/BDB054974.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054974/BDB054974.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054974/BDB054974.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50392953	IC50	0.9 nM	Very high	DOI: 10.1016/j.bmcl.2015.02.003 PMID: 25728416	1
Renin P00797 E3 ligase component	BindingDB:BDBM50392953	IC50	0.9 nM	Very high	DOI: 10.1021/ml300168e PMID: 24900544	1
Renin P00797 E3 ligase component	BindingDB:BDBM50392953	IC50	1.9 nM	Very high	DOI: 10.1021/ml300168e PMID: 24900544	1