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Acetyl-Pro-Phe-His-Statine-Ile-His-Lys

E3L044359
Internal ID: BDB044359
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044359/BDB044359.sdf
Basic Properties
Compound ID
E3L044359
Internal ID
BDB044359
Molecular formula
C48H72N12O10
Molecular weight
977.178000
Exact mass
976.549437
XLogP
0.1372
TPSA
335.8200
HBA / HBD
12 / 11
Rotatable bonds
29
Heavy atoms / rings
70 / 4
Activity summary
IC50 unknown 40.00000000 nM
1 activity record(s) imported
InChIKey
FQLPRRQKYVYDDP-GZVOAUIBSA-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]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O
Aliases
BDBM50022986 (preferred) Acetyl-Pro-Phe-His-Statine-Ile-His-Lys (source_name) BDBM50022986 (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:BDBM50022986 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022986 Open - 10.1021/jm00391a005 PMID: 3302256
PubChem CID44459588 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]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044359/BDB044359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044359/BDB044359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044359/BDB044359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044359/BDB044359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044359/BDB044359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022986 IC50 40 nM High DOI: 10.1021/jm00391a005
PMID: 3302256 		1