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BDBM50022972

E3L044345

Internal ID: BDB044345

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044345/BDB044345.sdf

Basic Properties

Compound ID

E3L044345

Internal ID

BDB044345

Molecular formula

C69H78N14O11

Molecular weight

1279.470000

Exact mass

1278.597449

XLogP

2.8654

TPSA

344.7100

HBA / HBD

13 / 9

Rotatable bonds

Heavy atoms / rings

94 / 10

Activity summary

IC50 unknown 49.00000000 nM
1 activity record(s) imported

InChIKey

HYGQZXWITQQXTQ-SCQQAKGJSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O

Aliases

BDBM50022972 (preferred) H-Pro-Trp(For)-Pro-Trp(For)-His-Nva(Ph)(Ph)-Ile-Trp(For)-NH2 (source_name) BDBM50022972 (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:BDBM50022972	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022972	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID73354699	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044345/BDB044345.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044345/BDB044345.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044345/BDB044345.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044345/BDB044345.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044345/BDB044345.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022972	IC50	49 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1