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Iva-his-pro-phe-his-sta-leu-phe-NH2

E3L055214

Internal ID: BDB055214

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055214/BDB055214.sdf

Basic Properties

Compound ID

E3L055214

Internal ID

BDB055214

Molecular formula

C54H77N13O9

Molecular weight

1052.292000

Exact mass

1051.596721

XLogP

0.7591

TPSA

341.6100

HBA / HBD

12 / 11

Rotatable bonds

Heavy atoms / rings

76 / 5

Activity summary

Ki unknown 6.20000000 nM
6 activity record(s) imported

InChIKey

YLFGKFNAVPVWDW-AJEFLBOZSA-N

SMILES

CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50405191 (preferred) Iva-his-pro-phe-his-sta-leu-phe-NH2 (source_name) BDBM50405191 (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:BDBM50405191	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50405191	Open	-	10.1021/jm00150a007 PMID: 3906131
PubChem	CID44297826	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055214/BDB055214.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055214/BDB055214.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055214/BDB055214.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055214/BDB055214.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055214/BDB055214.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50405191	IC50	13 nM	High	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405191	IC50	32 nM	High	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405191	Ki	10 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405191	Ki	6.2 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405191	Ki	8.8 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405191	Ki	18 nM	High	DOI: 10.1021/jm00150a007 PMID: 3906131	1