E3Docker 2.0

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BDBM50405190

E3L055213

Internal ID: BDB055213

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055213/BDB055213.sdf

Basic Properties

Compound ID

E3L055213

Internal ID

BDB055213

Molecular formula

C57H80N12O9

Molecular weight

1077.342000

Exact mass

1076.617122

XLogP

2.6021

TPSA

315.5900

HBA / HBD

11 / 10

Rotatable bonds

Heavy atoms / rings

78 / 6

Activity summary

Ki unknown 0.16000000 nM
6 activity record(s) imported

InChIKey

ZOAVSRHEYNKAIW-MHNOLCRISA-N

SMILES

CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Aliases

BDBM50405190 (preferred) BDBM50405190 (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:BDBM50405190	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50405190	Open	-	10.1021/jm00150a007 PMID: 3906131

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC(C)CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)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/BDB055213/BDB055213.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055213/BDB055213.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055213/BDB055213.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055213/BDB055213.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055213/BDB055213.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50405190	IC50	1.9 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405190	IC50	0.17 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405190	Ki	0.19 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405190	Ki	0.54 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405190	Ki	3.7 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1
Renin P00797 E3 ligase component	BindingDB:BDBM50405190	Ki	0.16 nM	Very high	DOI: 10.1021/jm00150a007 PMID: 3906131	1