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POA-Leu-Sta-Leu-PheOMe

E3L044156
Internal ID: BDB044156
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044156/BDB044156.sdf
Basic Properties
Compound ID
E3L044156
Internal ID
BDB044156
Molecular formula
C37H60N4O9
Molecular weight
704.906000
Exact mass
704.436030
XLogP
2.8199
TPSA
189.2300
HBA / HBD
9 / 5
Rotatable bonds
20
Heavy atoms / rings
50 / 1
Activity summary
Ki unknown 1700.00000000 nM
1 activity record(s) imported
InChIKey
LKKZJXADTMQDID-NWCBYQDHSA-N
SMILES
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C(C)(C)C
Aliases
BDBM50022517 (preferred) POA-Leu-Sta-Leu-PheOMe (source_name) BDBM50022517 (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:BDBM50022517 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022517 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID118718356 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](CC(C)C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COC(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044156/BDB044156.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044156/BDB044156.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044156/BDB044156.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044156/BDB044156.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044156/BDB044156.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022517 Ki 1700 nM Low DOI: 10.1021/jm00398a022
PMID: 3126296 		1