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BDBM50010423

E3L043646

Internal ID: BDB043646

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043646/BDB043646.sdf

Basic Properties

Compound ID

E3L043646

Internal ID

BDB043646

Molecular formula

C40H61N9O7

Molecular weight

779.984000

Exact mass

779.469395

XLogP

1.8799

TPSA

230.0000

HBA / HBD

10 / 7

Rotatable bonds

Heavy atoms / rings

56 / 4

Activity summary

IC50 unknown 0.28000000 nM
1 activity record(s) imported

InChIKey

MTFKYPBHBWGHHE-JPBNRJMQSA-N

SMILES

CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N

Aliases

BDBM50010423 (preferred) (Morpholinocarbonyl)-Phe-beta-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]amide (source_name) BDBM50010423 (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:BDBM50010423	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50010423	Open	-	10.1021/jm00115a016 PMID: 1956045
PubChem	CID15109762	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1)C(=O)NCc1cnc(C)nc1N	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043646/BDB043646.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043646/BDB043646.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043646/BDB043646.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043646/BDB043646.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043646/BDB043646.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50010423	IC50	0.28 nM	Very high	DOI: 10.1021/jm00115a016 PMID: 1956045	1