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BDBM50022989

E3L044362

Internal ID: BDB044362

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044362/BDB044362.sdf

Basic Properties

Compound ID

E3L044362

Internal ID

BDB044362

Molecular formula

C57H78N12O8

Molecular weight

1059.327000

Exact mass

1058.606557

XLogP

1.7727

TPSA

304.7300

HBA / HBD

11 / 10

Rotatable bonds

Heavy atoms / rings

77 / 6

Activity summary

IC50 unknown 3900.00000000 nM
1 activity record(s) imported

InChIKey

QCNUHYGRPWMIEF-XPRLTGHUSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50022989 (preferred) Pro-His-Pro-Phe-Lys-4(S)amino-3(s)-hydroxy-5-phenylpentanoic acid-Ile-PheNH2 (source_name) BDBM50022989 (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:BDBM50022989	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022989	Open	-	10.1021/jm00391a005 PMID: 3302256
PubChem	CID73347126	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)[C@H](CCCc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044362/BDB044362.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044362/BDB044362.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044362/BDB044362.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044362/BDB044362.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044362/BDB044362.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022989	IC50	3900 nM	Low	DOI: 10.1021/jm00391a005 PMID: 3302256	1