E3Docker 2.0

BDBM50024181

E3L044509

Internal ID: BDB044509

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044509/BDB044509.sdf

Basic Properties

Compound ID

E3L044509

Internal ID

BDB044509

Molecular formula

C42H64N8O10

Molecular weight

841.020000

Exact mass

840.474540

XLogP

2.2958

TPSA

265.9600

HBA / HBD

11 / 9

Rotatable bonds

Heavy atoms / rings

60 / 3

Activity summary

IC50 unknown 110.00000000 nM
4 activity record(s) imported

InChIKey

QWBOCOHZLMYOIA-PTQLHCGHSA-N

SMILES

COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C

Aliases

BDBM50024181 (preferred) BDBM50024181 (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:BDBM50024181	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50024181	Open	-	10.1021/jm00157a006; 10.1021/jm00395a018 PMID: 3543358; 3316655

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044509/BDB044509.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044509/BDB044509.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044509/BDB044509.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044509/BDB044509.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044509/BDB044509.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50024181	IC50	110 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50024181	IC50	140 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50024181	IC50	141 nM	Moderate	DOI: 10.1021/jm00395a018 PMID: 3316655	1