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Boc-Phe-His-Sta-Leu-(+)-alpha-phenylthylamide

E3L044445
Internal ID: BDB044445
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044445/BDB044445.sdf
Basic Properties
Compound ID
E3L044445
Internal ID
BDB044445
Molecular formula
C42H61N7O7
Molecular weight
775.992000
Exact mass
775.463247
XLogP
4.2632
TPSA
203.6400
HBA / HBD
8 / 7
Rotatable bonds
20
Heavy atoms / rings
56 / 3
Activity summary
Ki unknown 6.00000000 nM
3 activity record(s) imported
InChIKey
QMSOVNSNYWLMDM-CBHLHXOBSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1
Aliases
BDBM50023096 (preferred) Boc-Phe-His-Sta-Leu-(+)-alpha-phenylthylamide (source_name) BDBM50023096 (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:BDBM50023096 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023096 Open - 10.1021/jm00393a029 PMID: 3309316
PubChem CID44298072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NC(C)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044445/BDB044445.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044445/BDB044445.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044445/BDB044445.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044445/BDB044445.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044445/BDB044445.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023096 Ki 100 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023096 Ki 19 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023096 Ki 6 nM Very high DOI: 10.1021/jm00393a029
PMID: 3309316 		1