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BDBM50387268

E3L054774

Internal ID: BDB054774

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054774/BDB054774.sdf

Basic Properties

Compound ID

E3L054774

Internal ID

BDB054774

Molecular formula

C26H42ClN5O4

Molecular weight

524.106000

Exact mass

523.292533

XLogP

1.7454

TPSA

141.9900

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

36 / 2

Activity summary

IC50 unknown 1.40000000 nM
2 activity record(s) imported

InChIKey

RBIIKVXVYVANCQ-CUWPLCDZSA-N

SMILES

CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O

Aliases

BDBM50387268 (preferred) (2s,4s,5s)-5-Amino-N-(3-Amino-2,2-Dimethyl-3-Oxopropyl)-6-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-4-Hydroxy-2-(Propan-2-Yl)hexanamide (source_name) BDBM50387268 (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:BDBM50387268	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50387268	Open	-	10.1016/j.bmcl.2012.05.092; 10.1016/j.bmc.2013.03.022 PMID: 22726934; 23598247
PubChem	CID57519702	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054774/BDB054774.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054774/BDB054774.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054774/BDB054774.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054774/BDB054774.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054774/BDB054774.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50387268	IC50	1.4 nM	Very high	DOI: 10.1016/j.bmc.2013.03.022 PMID: 23598247	1
Renin P00797 E3 ligase component	BindingDB:BDBM50387268	IC50	1.4 nM	Very high	DOI: 10.1016/j.bmcl.2012.05.092 PMID: 22726934	1