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BDBM50022851

E3L044254

Internal ID: BDB044254

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044254/BDB044254.sdf

Basic Properties

Compound ID

E3L044254

Internal ID

BDB044254

Molecular formula

C78H96N16O13

Molecular weight

1465.725000

Exact mass

1464.734277

XLogP

1.8129

TPSA

435.1500

HBA / HBD

16 / 15

Rotatable bonds

Heavy atoms / rings

107 / 9

Activity summary

IC50 unknown 5200.00000000 nM
5 activity record(s) imported

InChIKey

XPAHSKSBHMOJNZ-DIAUVYRXSA-N

SMILES

CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O

Aliases

BDBM50022851 (preferred) BDBM50022851 (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:BDBM50022851	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022851	Open	-	10.1021/jm00149a001; 10.1021/jm00160a048; 10.1021/jm00391a005; 10.1021/jm00398a029; 10.1021/jm00396a006 PMID: 3906126; 3531517; 3302256; 3279210; 3275777

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044254/BDB044254.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044254/BDB044254.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044254/BDB044254.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044254/BDB044254.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044254/BDB044254.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022851	IC50	9400 nM	Low	DOI: 10.1021/jm00160a048 PMID: 3531517	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022851	IC50	5200 nM	Low	DOI: 10.1021/jm00391a005 PMID: 3302256	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022851	IC50	7000 nM	Low	DOI: 10.1021/jm00398a029 PMID: 3279210	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022851	IC50	9410 nM	Low	DOI: 10.1021/jm00149a001 PMID: 3906126	1
Renin P00797 E3 ligase component	BindingDB:BDBM50022851	IC50	8000 nM	Low	DOI: 10.1021/jm00396a006 PMID: 3275777	1