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Ac-Ftr-Pro-Phe-His-Sta-Ftr-NH2

E3L044250
Internal ID: BDB044250
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044250/BDB044250.sdf
Basic Properties
Compound ID
E3L044250
Internal ID
BDB044250
Molecular formula
C42H53N9O8
Molecular weight
811.941000
Exact mass
811.401710
XLogP
0.6631
TPSA
250.7100
HBA / HBD
9 / 7
Rotatable bonds
20
Heavy atoms / rings
59 / 5
Activity summary
IC50 unknown 3.80000000 nM
1 activity record(s) imported
InChIKey
RXSIQCVCJCHLJO-INTQXLQLSA-N
SMILES
CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(N)=O
Aliases
BDBM50022847 (preferred) Ac-Ftr-Pro-Phe-His-Sta-Ftr-NH2 (source_name) BDBM50022847 (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:BDBM50022847 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022847 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332798 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC(C)C)C(O)CC(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044250/BDB044250.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044250/BDB044250.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044250/BDB044250.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044250/BDB044250.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044250/BDB044250.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022847 IC50 3.8 nM Very high DOI: 10.1021/jm00396a006
PMID: 3275777 		1