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

E3L044367
Internal ID: BDB044367
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044367/BDB044367.sdf
Basic Properties
Compound ID
E3L044367
Internal ID
BDB044367
Molecular formula
C46H63N7O7
Molecular weight
826.052000
Exact mass
825.478897
XLogP
2.2190
TPSA
220.8500
HBA / HBD
9 / 8
Rotatable bonds
22
Heavy atoms / rings
60 / 4
Activity summary
IC50 unknown 430.00000000 nM
1 activity record(s) imported
InChIKey
WSGQUPKXRVXRPX-SZCWUSRXSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)NC(=O)[C@@H](N)Cc1ccccc1
Aliases
BDBM50022994 (preferred) Pro-Phe-Phe-Statine-Ile-Phe-NH2 (source_name) BDBM50022994 (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:BDBM50022994 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022994 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID44459673 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](Cc1ccccc1)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/BDB044367/BDB044367.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044367/BDB044367.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044367/BDB044367.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044367/BDB044367.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044367/BDB044367.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022994 IC50 430 nM Moderate DOI: 10.1021/jm00391a005
PMID: 3302256 		1