E3Docker 2.0

BDBM50421761

E3L055540

Internal ID: BDB055540

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB055540/BDB055540.sdf

Basic Properties

Compound ID

E3L055540

Internal ID

BDB055540

Molecular formula

C42H63N5O10

Molecular weight

797.991000

Exact mass

797.457493

XLogP

2.9064

TPSA

221.4900

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

57 / 2

Activity summary

IC50 unknown 10.00000000 nM
6 activity record(s) imported

InChIKey

DOQMCKFDYQAPMT-RKBYHFBPSA-N

SMILES

COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C

Aliases

BDBM50421761 (preferred) BDBM50421761 (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:BDBM50421761	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50421761	Open	-	10.1021/jm00157a006; 10.1021/jm00398a022; 10.1021/jm00395a018 PMID: 3543358; 3126296; 3316655

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055540/BDB055540.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055540/BDB055540.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB055540/BDB055540.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055540/BDB055540.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB055540/BDB055540.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50421761	IC50	93 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1
Renin P00797 E3 ligase component	BindingDB:BDBM50421761	IC50	180 nM	Moderate	DOI: 10.1021/jm00157a006 PMID: 3543358	2 source records
Renin P00797 E3 ligase component	BindingDB:BDBM50421761	IC50	10 nM	Very high	DOI: 10.1021/jm00398a022 PMID: 3126296	1
Renin P00797 E3 ligase component	BindingDB:BDBM50421761	IC50	178 nM	Moderate	DOI: 10.1021/jm00395a018 PMID: 3316655	1
Renin P00797 E3 ligase component	BindingDB:BDBM50421761	IC50	14 nM	High	DOI: 10.1021/jm00157a006 PMID: 3543358	1