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Phe-His-Sta-Leu-Phe-NH2

E3L044246
Internal ID: BDB044246
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044246/BDB044246.sdf
Basic Properties
Compound ID
E3L044246
Internal ID
BDB044246
Molecular formula
C38H54N8O6
Molecular weight
718.900000
Exact mass
718.416631
XLogP
1.0326
TPSA
234.4200
HBA / HBD
8 / 8
Rotatable bonds
21
Heavy atoms / rings
52 / 3
Activity summary
IC50 unknown 1300.00000000 nM
1 activity record(s) imported
InChIKey
LDLKDIAFJQWVNM-MYMHSWNMSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50022843 (preferred) Phe-His-Sta-Leu-Phe-NH2 (source_name) BDBM50022843 (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:BDBM50022843 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022843 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332791 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)Cc1ccccc1)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044246/BDB044246.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044246/BDB044246.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044246/BDB044246.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044246/BDB044246.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044246/BDB044246.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022843 IC50 1300 nM Low DOI: 10.1021/jm00396a006
PMID: 3275777 		1