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PhOAc-His-Sta-Leu-Phe-NH2

E3L044552
Internal ID: BDB044552
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044552/BDB044552.sdf
Basic Properties
Compound ID
E3L044552
Internal ID
BDB044552
Molecular formula
C37H51N7O7
Molecular weight
705.857000
Exact mass
705.384997
XLogP
1.5416
TPSA
217.6300
HBA / HBD
8 / 7
Rotatable bonds
21
Heavy atoms / rings
51 / 3
Activity summary
Ki unknown 4100.00000000 nM
1 activity record(s) imported
InChIKey
QULCTOUFTAWQPK-XDIGFQIYSA-N
SMILES
CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Aliases
BDBM50025943 (preferred) PhOAc-His-Sta-Leu-Phe-NH2 (source_name) BDBM50025943 (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:BDBM50025943 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50025943 Open - 10.1021/jm00150a007 PMID: 3906131
PubChem CID90663939 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[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044552/BDB044552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044552/BDB044552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044552/BDB044552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044552/BDB044552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044552/BDB044552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50025943 Ki 4100 nM Low DOI: 10.1021/jm00150a007
PMID: 3906131 		1