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Ac-His-Pro-Phe-His-Statine-Leu-Phe-NH2

E3L044093
Internal ID: BDB044093
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044093/BDB044093.sdf
Basic Properties
Compound ID
E3L044093
Internal ID
BDB044093
Molecular formula
C51H70N12O9
Molecular weight
995.196000
Exact mass
994.538872
XLogP
0.6516
TPSA
315.5900
HBA / HBD
11 / 10
Rotatable bonds
27
Heavy atoms / rings
72 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
SBISAPJFLPILLA-ZUVHIXNHSA-N
SMILES
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50022005 (preferred) Ac-His-Pro-Phe-His-Statine-Leu-Phe-NH2 (source_name) BDBM50022005 (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:BDBM50022005 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022005 Open - 10.1021/jm00117a003 PMID: 3045320
PubChem CID44291388 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)[C@@H](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/BDB044093/BDB044093.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044093/BDB044093.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044093/BDB044093.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044093/BDB044093.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044093/BDB044093.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022005 IC50 14 nM High DOI: 10.1021/jm00117a003
PMID: 3045320 		1