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BDBM50012322

E3L043724

Internal ID: BDB043724

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043724/BDB043724.sdf

Basic Properties

Compound ID

E3L043724

Internal ID

BDB043724

Molecular formula

C50H76N10O11

Molecular weight

993.217000

Exact mass

992.569503

XLogP

0.4312

TPSA

305.5900

HBA / HBD

12 / 10

Rotatable bonds

Heavy atoms / rings

71 / 4

Activity summary

Ki unknown 0.05100000 nM
2 activity record(s) imported

InChIKey

MLWGQBSRGOGMDI-FPOVYNMLSA-N

SMILES

CCC(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)NC(CO)(CO)CO)C(C)C)C(=O)NCc1cccc[n+]1[O-]

Aliases

BDBM50012322 (preferred) BDBM50012322 (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:BDBM50012322	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50012322	Open	-	10.1021/jm00111a028 PMID: 2066983

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCC(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)NC(CO)(CO)CO)C(C)C)C(=O)NCc1cccc[n+]1[O-]	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043724/BDB043724.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043724/BDB043724.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043724/BDB043724.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043724/BDB043724.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043724/BDB043724.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50012322	IC50	0.58 nM	Very high	DOI: 10.1021/jm00111a028 PMID: 2066983	1
Renin P00797 E3 ligase component	BindingDB:BDBM50012322	Ki	0.051 nM	Very high	DOI: 10.1021/jm00111a028 PMID: 2066983	1