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BDBM50045292

E3L044855

Internal ID: BDB044855

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044855/BDB044855.sdf

Basic Properties

Compound ID

E3L044855

Internal ID

BDB044855

Molecular formula

C32H52N4O7S

Molecular weight

636.856000

Exact mass

636.355671

XLogP

2.0483

TPSA

157.3000

HBA / HBD

7 / 5

Rotatable bonds

Heavy atoms / rings

44 / 3

Activity summary

IC50 unknown 0.16000000 nM
3 activity record(s) imported

InChIKey

YTIOGZLHYJDYTK-VFFRCKCKSA-N

SMILES

C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C

Aliases

BDBM50045292 (preferred) 2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propionylamino]-pent-4-enoic acid (1-cyclohexylmethyl-2,3-dihydroxy-5-methyl-hexyl)-amide (source_name) BDBM50045292 (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:BDBM50045292	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50045292	Open	-	10.1021/jm00070a004; 10.1016/S0960-894X(01)81029-5; 10.1016/S0960-894X(01)80557-6 PMID: 8410973
PubChem	CID10394329	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	C=CC[C@H](NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044855/BDB044855.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044855/BDB044855.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044855/BDB044855.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044855/BDB044855.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044855/BDB044855.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50045292	IC50	0.2 nM	Very high	DOI: 10.1016/S0960-894X(01)81029-5	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045292	IC50	0.16 nM	Very high	DOI: 10.1016/S0960-894X(01)80557-6	1
Renin P00797 E3 ligase component	BindingDB:BDBM50045292	IC50	0.2 nM	Very high	DOI: 10.1021/jm00070a004 PMID: 8410973	1