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BDBM50014116

E3L043837

Internal ID: BDB043837

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043837/BDB043837.sdf

Basic Properties

Compound ID

E3L043837

Internal ID

BDB043837

Molecular formula

C43H55N7O5

Molecular weight

749.957000

Exact mass

749.426468

XLogP

3.8900

TPSA

178.5200

HBA / HBD

7 / 6

Rotatable bonds

Heavy atoms / rings

55 / 5

Activity summary

IC50 unknown 520.00000000 nM
2 activity record(s) imported

InChIKey

WSSLYXDIOXIGHB-UYFSSDKWSA-N

SMILES

CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O

Aliases

BDBM50014116 (preferred) (2S)-6-amino-2-[(3R,6R)-3-benzyl-6-(benzylamino)-2,5,9-trioxo-1,4-diazonan-1-yl]-N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]hexanamide (source_name) BDBM50014116 (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:BDBM50014116	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014116	Open	-	10.1021/jm00171a033 PMID: 2202828
PubChem	CID44319823	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)N1C(=O)CC[C@@H](NCc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043837/BDB043837.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043837/BDB043837.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043837/BDB043837.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043837/BDB043837.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043837/BDB043837.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50014116	IC50	520 nM	Moderate	DOI: 10.1021/jm00171a033 PMID: 2202828	1
Renin P00797 E3 ligase component	BindingDB:BDBM50014116	IC50	8200 nM	Low	DOI: 10.1021/jm00171a033 PMID: 2202828	1