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For-Pro-Phe-His-Sta(3xi,4xi)-NH2

E3L044242
Internal ID: BDB044242
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044242/BDB044242.sdf
Basic Properties
Compound ID
E3L044242
Internal ID
BDB044242
Molecular formula
C29H41N7O6
Molecular weight
583.690000
Exact mass
583.311832
XLogP
-0.4475
TPSA
199.6100
HBA / HBD
7 / 6
Rotatable bonds
16
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 5800.00000000 nM
1 activity record(s) imported
InChIKey
SCXHBTGREGDHHQ-VDYHLHOTSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(O)CC(N)=O
Aliases
BDBM50022838 (preferred) For-Pro-Phe-His-Sta(3xi,4xi)-NH2 (source_name) BDBM50022838 (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:BDBM50022838 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022838 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332790 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](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C=O)C(O)CC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044242/BDB044242.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044242/BDB044242.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044242/BDB044242.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044242/BDB044242.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044242/BDB044242.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022838 IC50 5800 nM Low DOI: 10.1021/jm00396a006
PMID: 3275777 		1