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H-bAla(2S-OH,3S-iBu)-Leu-Val-Phe-OMe

E3L054230
Internal ID: BDB054230
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB054230/BDB054230.sdf
Basic Properties
Compound ID
E3L054230
Internal ID
BDB054230
Molecular formula
C28H46N4O6
Molecular weight
534.698000
Exact mass
534.341735
XLogP
1.2929
TPSA
159.8500
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
38 / 1
Activity summary
Ki unknown 960000.00000000 nM
1 activity record(s) imported
InChIKey
PGJKABNIKSHPQV-LSBAASHUSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](N)CC(C)C)C(C)C
Aliases
BDBM50367085 (preferred) H-bAla(2S-OH,3S-iBu)-Leu-Val-Phe-OMe (source_name) BDBM50367085 (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:BDBM50367085 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50367085 Open - 10.1021/jm00347a024 PMID: 7045370
PubChem CID44370803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](N)CC(C)C)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054230/BDB054230.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054230/BDB054230.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054230/BDB054230.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054230/BDB054230.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054230/BDB054230.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50367085 Ki 960000 nM Low DOI: 10.1021/jm00347a024
PMID: 7045370 		1