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BDBM50017782

E3L043956
Internal ID: BDB043956
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043956/BDB043956.sdf
Basic Properties
Compound ID
E3L043956
Internal ID
BDB043956
Molecular formula
C32H46N8O6
Molecular weight
638.770000
Exact mass
638.354031
XLogP
2.0784
TPSA
214.4300
HBA / HBD
8 / 6
Rotatable bonds
16
Heavy atoms / rings
46 / 4
Activity summary
IC50 unknown 0.70000000 nM
2 activity record(s) imported
InChIKey
USGGZYYLFZHMLW-LLQHYSMESA-N
SMILES
[N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1
Aliases
BDBM50017782 (preferred) BDBM50017782 (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:BDBM50017782 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50017782 Open - 10.1021/jm00126a038 PMID: 2657067
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043956/BDB043956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043956/BDB043956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043956/BDB043956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043956/BDB043956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043956/BDB043956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017782 IC50 0.7 nM Very high DOI: 10.1021/jm00126a038
PMID: 2657067 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50017782 IC50 7.6 nM Very high DOI: 10.1021/jm00126a038
PMID: 2657067 		1