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Pro-His-Pro-Phe-His-StatineNH2

E3L044368
Internal ID: BDB044368
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044368/BDB044368.sdf
Basic Properties
Compound ID
E3L044368
Internal ID
BDB044368
Molecular formula
C39H55N11O7
Molecular weight
789.939000
Exact mass
789.428593
XLogP
-0.8747
TPSA
269.4200
HBA / HBD
10 / 9
Rotatable bonds
20
Heavy atoms / rings
57 / 5
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
VJSDDODVYCLGDV-MRNVWEPHSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](O)CC(N)=O
Aliases
BDBM50022995 (preferred) Pro-His-Pro-Phe-His-StatineNH2 (source_name) BDBM50022995 (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:BDBM50022995 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022995 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID73351708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](O)CC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044368/BDB044368.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044368/BDB044368.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044368/BDB044368.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044368/BDB044368.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044368/BDB044368.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022995 IC50 900 nM Moderate DOI: 10.1021/jm00391a005
PMID: 3302256 		1