E3Docker 2.0

BDBM50022040

E3L044105

Internal ID: BDB044105

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044105/BDB044105.sdf

Basic Properties

Compound ID

E3L044105

Internal ID

BDB044105

Molecular formula

C43H62N8O8

Molecular weight

819.017000

Exact mass

818.469061

XLogP

2.5986

TPSA

246.7300

HBA / HBD

9 / 8

Rotatable bonds

Heavy atoms / rings

59 / 3

Activity summary

IC50 unknown 63.00000000 nM
6 activity record(s) imported

InChIKey

NFNRQMKMRMLZTP-NGTAMTFRSA-N

SMILES

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

Aliases

BDBM50022040 (preferred) BDBM50022040 (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:BDBM50022040	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022040	Open	-	10.1021/jm00150a007; 10.1021/jm00118a009 PMID: 3906131; 3050088

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(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/BDB044105/BDB044105.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044105/BDB044105.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044105/BDB044105.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044105/BDB044105.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044105/BDB044105.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022040	IC50	140 nM	Moderate	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022040	IC50	63 nM	High	DOI: 10.1021/jm00118a009 PMID: 3050088	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50022040	IC50	290 nM	Moderate	DOI: 10.1021/jm00118a009 PMID: 3050088	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022040	IC50	290 nM	Moderate	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022040	Ki	190 nM	Moderate	DOI: 10.1021/jm00150a007 PMID: 3906131	1