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BDBM50022836

E3L044240

Internal ID: BDB044240

Activity data available Local docking-ready structure

Dock with P00797

Structure

/e3_file/ligand_db/generated/BDB044240/BDB044240.sdf

Basic Properties

Compound ID

E3L044240

Internal ID

BDB044240

Molecular formula

C71H108N20O15

Molecular weight

1481.770000

Exact mass

1480.830303

XLogP

0.6879

TPSA

528.3600

HBA / HBD

19 / 18

Rotatable bonds

Heavy atoms / rings

106 / 5

Activity summary

IC50 unknown 1.00000000 nM
1 activity record(s) imported

InChIKey

ZAPJILOJSDYNKT-ILXMSBBISA-N

SMILES

CC[C@H](C)[C@H](NC(=O)C(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC

Aliases

BDBM50022836 (preferred) Z-Arg-Arg-Pro-Phe-His-Sta-Ile-His-Lys(N-Boc)-OMe(CGP2928) (source_name) BDBM50022836 (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:BDBM50022836	medium ; target=Renin

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50022836	Open	-	10.1021/jm00396a006 PMID: 3275777
PubChem	CID44332761	Open	-

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(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044240/BDB044240.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044240/BDB044240.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB044240/BDB044240.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044240/BDB044240.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB044240/BDB044240.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Renin P00797 E3 ligase component	BindingDB:BDBM50022836	IC50	1 nM	Very high	DOI: 10.1021/jm00396a006 PMID: 3275777	1