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BDBM50367716

E3L054244

Internal ID: BDB054244

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB054244/BDB054244.sdf

Basic Properties

Compound ID

E3L054244

Internal ID

BDB054244

Molecular formula

C60H90N16O11S

Molecular weight

1243.548000

Exact mass

1242.669569

XLogP

0.3422

TPSA

408.4600

HBA / HBD

15 / 13

Rotatable bonds

Heavy atoms / rings

88 / 6

Activity summary

IC50 unknown 2500.00000000 nM
1 activity record(s) imported

InChIKey

YLZYXSULTYKTTL-QOHSLSENSA-N

SMILES

CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[S+]([O-])C[C@H](CC(C)C)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](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O

Aliases

BDBM50367716 (preferred) BDBM50367716 (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:BDBM50367716	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50367716	Open	-	10.1021/jm00402a022 PMID: 3290486

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[S+]([O-])C[C@H](CC(C)C)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](Cc1cnc[nH]1)C(=O)N[C@H](CCCCN)C(=O)O	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054244/BDB054244.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054244/BDB054244.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB054244/BDB054244.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054244/BDB054244.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB054244/BDB054244.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50367716	IC50	2500 nM	Low	DOI: 10.1021/jm00402a022 PMID: 3290486	1