< Back to small molecule database

POA-His-Sta-Leu-PheOMe

E3L044154
Internal ID: BDB044154
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044154/BDB044154.sdf
Basic Properties
Compound ID
E3L044154
Internal ID
BDB044154
Molecular formula
C37H56N6O9
Molecular weight
728.888000
Exact mass
728.410877
XLogP
1.7396
TPSA
217.9100
HBA / HBD
10 / 6
Rotatable bonds
20
Heavy atoms / rings
52 / 2
Activity summary
Ki unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
AIVLRUHSRSDVJP-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](Cc1c[nH]cn1)NC(=O)COC(=O)C(C)(C)C
Aliases
BDBM50022515 (preferred) POA-His-Sta-Leu-PheOMe (source_name) BDBM50022515 (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:BDBM50022515 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50022515 Open - 10.1021/jm00398a022 PMID: 3126296
PubChem CID118718355 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](Cc1c[nH]cn1)NC(=O)COC(=O)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044154/BDB044154.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044154/BDB044154.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044154/BDB044154.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044154/BDB044154.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044154/BDB044154.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50022515 Ki 1100 nM Low DOI: 10.1021/jm00398a022
PMID: 3126296 		1