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BDBM50014129

E3L043850

Internal ID: BDB043850

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB043850/BDB043850.sdf

Basic Properties

Compound ID

E3L043850

Internal ID

BDB043850

Molecular formula

C41H52N6O7

Molecular weight

740.902000

Exact mass

740.389748

XLogP

4.0506

TPSA

193.7400

HBA / HBD

8 / 6

Rotatable bonds

Heavy atoms / rings

54 / 4

Activity summary

IC50 unknown 31000.00000000 nM
2 activity record(s) imported

InChIKey

KZBKLNYTAXMALT-ZYADHFCISA-N

SMILES

COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1

Aliases

BDBM50014129 (preferred) 2-[2-[6-Amino-2-(2-benzyloxycarbonylamino-3-phenyl-propionylamino)-hexanoylamino]-3-(1H-indol-3-yl)-propionylamino]-4-methyl-pentanoic acid methyl ester (source_name) BDBM50014129 (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:BDBM50014129	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50014129	Open	-	10.1021/jm00171a034; 10.1021/jm00171a033 PMID: 2202829; 2202828
PubChem	CID44319490	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043850/BDB043850.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043850/BDB043850.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB043850/BDB043850.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043850/BDB043850.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB043850/BDB043850.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50014129	IC50	31000 nM	Low	DOI: 10.1021/jm00171a033 PMID: 2202828	1
Renin P00797 E3 ligase component	BindingDB:BDBM50014129	IC50	31000 nM	Low	DOI: 10.1021/jm00171a034 PMID: 2202829	1