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His-Leu-Leu-Val-Phe-OCH3

E3L048882
Internal ID: BDB048882
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB048882/BDB048882.sdf
Basic Properties
Compound ID
E3L048882
Internal ID
BDB048882
Molecular formula
C33H51N7O6
Molecular weight
641.814000
Exact mass
641.390082
XLogP
1.3826
TPSA
197.4000
HBA / HBD
8 / 6
Rotatable bonds
18
Heavy atoms / rings
46 / 2
Activity summary
Ki unknown 80000.00000000 nM
2 activity record(s) imported
InChIKey
ONSDGSQYTZTOGO-XLIKFSOKSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C
Aliases
BDBM50224559 (preferred) His-Leu-Leu-Val-Phe-OCH3 (source_name) BDBM50224559 (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:BDBM50224559 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50224559 Open - 10.1021/jm00364a019 PMID: 6352942
PubChem CID44276708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048882/BDB048882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048882/BDB048882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048882/BDB048882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048882/BDB048882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048882/BDB048882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50224559 Ki 80000 nM Low DOI: 10.1021/jm00364a019
PMID: 6352942 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50224559 Ki 540000 nM Low DOI: 10.1021/jm00364a019
PMID: 6352942 		1