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Cbz-Phe-Phe-Sta-Ala-Sta-OH

E3L048915
Internal ID: BDB048915
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048915/BDB048915.sdf
Basic Properties
Compound ID
E3L048915
Internal ID
BDB048915
Molecular formula
C45H61N5O10
Molecular weight
832.008000
Exact mass
831.441843
XLogP
3.4047
TPSA
232.4900
HBA / HBD
9 / 8
Rotatable bonds
24
Heavy atoms / rings
60 / 3
Activity summary
IC50 unknown 1000.00000000 nM
2 activity record(s) imported
InChIKey
HFNYGDLEULFDOF-HBLAKGRZSA-N
SMILES
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O
Aliases
BDBM50226300 (preferred) Cbz-Phe-Phe-Sta-Ala-Sta-OH (source_name) BDBM50226300 (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:BDBM50226300 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50226300 Open - 10.1021/jm00157a006; 10.1021/jm00395a018 PMID: 3543358; 3316655
PubChem CID13384512 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[C@@H](O)CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048915/BDB048915.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048915/BDB048915.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048915/BDB048915.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048915/BDB048915.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048915/BDB048915.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50226300 IC50 1000 nM Moderate DOI: 10.1021/jm00395a018
PMID: 3316655 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50226300 IC50 1000 nM Moderate DOI: 10.1021/jm00157a006
PMID: 3543358 		1