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BDBM50017805

E3L043972
Internal ID: BDB043972
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043972/BDB043972.sdf
Basic Properties
Compound ID
E3L043972
Internal ID
BDB043972
Molecular formula
C33H43N6O7P
Molecular weight
666.716000
Exact mass
666.293084
XLogP
2.9211
TPSA
182.8200
HBA / HBD
7 / 5
Rotatable bonds
15
Heavy atoms / rings
47 / 4
Activity summary
IC50 > 30000.00000000 nM
1 activity record(s) imported
InChIKey
RGBKGYRQVGEQJB-YAZNYETNSA-N
SMILES
CC(C)CC(NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)[PH](=O)O
Aliases
BDBM50017805 (preferred) BDBM50017805 (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:BDBM50017805 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017805 Open - 10.1021/jm00127a041 PMID: 2661820
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)[C@H]1CCCN1C(=O)OCc1ccccc1)[PH](=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043972/BDB043972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043972/BDB043972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043972/BDB043972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043972/BDB043972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043972/BDB043972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017805 IC50 >30000 nM Low DOI: 10.1021/jm00127a041
PMID: 2661820 		1