E3Docker 2.0

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BDBM50368279

E3L054269

Internal ID: BDB054269

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054269/BDB054269.sdf

Basic Properties

Compound ID

E3L054269

Internal ID

BDB054269

Molecular formula

C52H78N10O13

Molecular weight

1051.253000

Exact mass

1050.574983

XLogP

-0.4846

TPSA

335.0500

HBA / HBD

14 / 11

Rotatable bonds

Heavy atoms / rings

75 / 5

Activity summary

IC50 unknown 1.10000000 nM
1 activity record(s) imported

InChIKey

CCCNXEUCKJZZQR-LCRSATMHSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(C)C)C(=O)NCc1cccc[n+]1[O-]

Aliases

BDBM50368279 (preferred) BDBM50368279 (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:BDBM50368279	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50368279	Open	-	10.1021/jm00111a028 PMID: 2066983

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](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)N[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(C)C)C(=O)NCc1cccc[n+]1[O-]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054269/BDB054269.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054269/BDB054269.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054269/BDB054269.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054269/BDB054269.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054269/BDB054269.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50368279	IC50	1.1 nM	Very high	DOI: 10.1021/jm00111a028 PMID: 2066983	1