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Ac-His-Pro-Phe-His-Phe-Phe-Val-Ftr-NH2

E3L044252

Internal ID: BDB044252

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044252/BDB044252.sdf

Basic Properties

Compound ID

E3L044252

Internal ID

BDB044252

Molecular formula

C63H72N14O10

Molecular weight

1185.357000

Exact mass

1184.555585

XLogP

1.4276

TPSA

346.4600

HBA / HBD

12 / 10

Rotatable bonds

Heavy atoms / rings

87 / 8

Activity summary

IC50 unknown 8300.00000000 nM
1 activity record(s) imported

InChIKey

LRSWVDGPKAYQSW-UZSMMHNOSA-N

SMILES

CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C

Aliases

BDBM50022849 (preferred) Ac-His-Pro-Phe-His-Phe-Phe-Val-Ftr-NH2 (source_name) BDBM50022849 (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:BDBM50022849	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022849	Open	-	10.1021/jm00396a006 PMID: 3275777
PubChem	CID44332787	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(N)=O)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044252/BDB044252.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044252/BDB044252.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044252/BDB044252.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044252/BDB044252.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044252/BDB044252.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022849	IC50	8300 nM	Low	DOI: 10.1021/jm00396a006 PMID: 3275777	1