< Back to small molecule database

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

E3L044620
Internal ID: BDB044620
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044620/BDB044620.sdf
Basic Properties
Compound ID
E3L044620
Internal ID
BDB044620
Molecular formula
C22H35N3O5
Molecular weight
421.538000
Exact mass
421.257671
XLogP
0.7620
TPSA
130.7500
HBA / HBD
6 / 4
Rotatable bonds
11
Heavy atoms / rings
30 / 1
Activity summary
Ki unknown 1010000.00000000 nM
1 activity record(s) imported
InChIKey
SNBUAFNIUOIFRG-CADBVGFASA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](O)[C@@H](N)CC(C)C)C(C)C
Aliases
BDBM50028528 (preferred) H-bAla(2R-OH,3S-iBu)-Val-Phe-OMe (source_name) BDBM50028528 (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:BDBM50028528 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028528 Open - 10.1021/jm00347a024 PMID: 7045370
PubChem CID44370946 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](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/BDB044620/BDB044620.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044620/BDB044620.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044620/BDB044620.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044620/BDB044620.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044620/BDB044620.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50028528 Ki 1010000 nM Low DOI: 10.1021/jm00347a024
PMID: 7045370 		1