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Boc-Phe-His-Sta-Leu-1-hydroxy-1-phenyl-2-propylamide

E3L044435
Internal ID: BDB044435
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044435/BDB044435.sdf
Basic Properties
Compound ID
E3L044435
Internal ID
BDB044435
Molecular formula
C43H63N7O8
Molecular weight
806.018000
Exact mass
805.473812
XLogP
3.6241
TPSA
223.8700
HBA / HBD
9 / 8
Rotatable bonds
21
Heavy atoms / rings
58 / 3
Activity summary
Ki unknown 36.00000000 nM
3 activity record(s) imported
InChIKey
KSHOHCPWQBYETG-RCSGAXFDSA-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)C(O)c1ccccc1
Aliases
BDBM50023086 (preferred) Boc-Phe-His-Sta-Leu-1-hydroxy-1-phenyl-2-propylamide (source_name) BDBM50023086 (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:BDBM50023086 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50023086 Open - 10.1021/jm00393a029 PMID: 3309316
PubChem CID44298033 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)C(O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044435/BDB044435.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044435/BDB044435.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044435/BDB044435.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044435/BDB044435.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044435/BDB044435.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023086 Ki 36 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023086 Ki 67 nM High DOI: 10.1021/jm00393a029
PMID: 3309316 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50023086 Ki 220 nM Moderate DOI: 10.1021/jm00393a029
PMID: 3309316 		1