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Boc-Phe-His-Sta-Leu-p-methoxybenzylamide

E3L044437
Internal ID: BDB044437
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044437/BDB044437.sdf
Basic Properties
Compound ID
E3L044437
Internal ID
BDB044437
Molecular formula
C42H61N7O8
Molecular weight
791.991000
Exact mass
791.458162
XLogP
3.7108
TPSA
212.8700
HBA / HBD
9 / 7
Rotatable bonds
21
Heavy atoms / rings
57 / 3
Activity summary
Ki unknown 12.00000000 nM
2 activity record(s) imported
InChIKey
UYSSZELVCHSCIX-QQUXTKCMSA-N
SMILES
COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
Aliases
BDBM50023088 (preferred) Boc-Phe-His-Sta-Leu-p-methoxybenzylamide (source_name) BDBM50023088 (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:BDBM50023088 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023088 Open - 10.1021/jm00393a029 PMID: 3309316
PubChem CID44297827 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044437/BDB044437.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044437/BDB044437.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044437/BDB044437.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044437/BDB044437.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044437/BDB044437.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023088 Ki 100 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023088 Ki 12 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1