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

E3L044263
Internal ID: BDB044263
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044263/BDB044263.sdf
Basic Properties
Compound ID
E3L044263
Internal ID
BDB044263
Molecular formula
C48H64N10O9
Molecular weight
925.101000
Exact mass
924.485774
XLogP
1.1940
TPSA
279.8100
HBA / HBD
10 / 8
Rotatable bonds
24
Heavy atoms / rings
67 / 5
Activity summary
IC50 unknown 14.00000000 nM
1 activity record(s) imported
InChIKey
MVKIAKQYOLSMAX-IBJOAXOFSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O
Aliases
BDBM50022860 (preferred) Ac-D-Ftr-Pro-Phe-His-Sta-Ile-NH2 (source_name) BDBM50022860 (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:BDBM50022860 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022860 Open - 10.1021/jm00396a006 PMID: 3275777
PubChem CID44332792 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@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1cn(C=O)c2ccccc12)NC(C)=O)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044263/BDB044263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044263/BDB044263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044263/BDB044263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044263/BDB044263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044263/BDB044263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022860 IC50 14 nM High DOI: 10.1021/jm00396a006
PMID: 3275777 		1