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Pro-Phe-His-Statine-Ile-Phe-NH2

E3L044344
Internal ID: BDB044344
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044344/BDB044344.sdf
Basic Properties
Compound ID
E3L044344
Internal ID
BDB044344
Molecular formula
C43H61N9O7
Molecular weight
816.017000
Exact mass
815.469395
XLogP
0.9421
TPSA
249.5300
HBA / HBD
10 / 9
Rotatable bonds
22
Heavy atoms / rings
59 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
CXPVMEQWLSMBDT-JAIGLRJXSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
Aliases
BDBM50022971 (preferred) Pro-Phe-His-Statine-Ile-Phe-NH2 (source_name) BDBM50022971 (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:BDBM50022971 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022971 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID44459812 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044344/BDB044344.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044344/BDB044344.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044344/BDB044344.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044344/BDB044344.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044344/BDB044344.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022971 IC50 220 nM Moderate DOI: 10.1021/jm00391a005
PMID: 3302256 		1