E3Docker 2.0

< Back to small molecule database

BDBM50022978

E3L044351

Internal ID: BDB044351

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044351/BDB044351.sdf

Basic Properties

Compound ID

E3L044351

Internal ID

BDB044351

Molecular formula

C54H75N13O9

Molecular weight

1050.276000

Exact mass

1049.581071

XLogP

0.3837

TPSA

327.6200

HBA / HBD

13 / 11

Rotatable bonds

Heavy atoms / rings

76 / 6

Activity summary

IC50 unknown 3.00000000 nM
5 activity record(s) imported

InChIKey

JMGIIRMWNYKAGT-LAISRXKHSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1

Aliases

BDBM50022978 (preferred) BDBM50022978 (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:BDBM50022978	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022978	Open	-	10.1021/jm00391a005 PMID: 3302256

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)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044351/BDB044351.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044351/BDB044351.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044351/BDB044351.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044351/BDB044351.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044351/BDB044351.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022978	IC50	200 nM	Moderate	DOI: 10.1021/jm00391a005 PMID: 3302256	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022978	IC50	3 nM	Very high	DOI: 10.1021/jm00391a005 PMID: 3302256	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50022978	IC50	50 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022978	IC50	81 nM	High	DOI: 10.1021/jm00391a005 PMID: 3302256	1