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Boc-Phe-(CH3)Ala-Leu-Val-Ile-His-OMe

E3L044267
Internal ID: BDB044267
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044267/BDB044267.sdf
Basic Properties
Compound ID
E3L044267
Internal ID
BDB044267
Molecular formula
C42H66N8O9
Molecular weight
827.037000
Exact mass
826.495276
XLogP
2.7955
TPSA
230.0200
HBA / HBD
10 / 6
Rotatable bonds
21
Heavy atoms / rings
59 / 2
Activity summary
IC50 unknown 1200.00000000 nM
1 activity record(s) imported
InChIKey
GAENVHATERNULE-ZEEPROBFSA-N
SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC
Aliases
BDBM50022864 (preferred) Boc-Phe-(CH3)Ala-Leu-Val-Ile-His-OMe (source_name) BDBM50022864 (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:BDBM50022864 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022864 Open - 10.1021/jm00397a003 PMID: 3276890
PubChem CID44331134 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044267/BDB044267.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044267/BDB044267.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044267/BDB044267.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044267/BDB044267.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044267/BDB044267.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022864 IC50 1200 nM Low DOI: 10.1021/jm00397a003
PMID: 3276890 		1