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BDBM50400813

E3L055077
Internal ID: BDB055077
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055077/BDB055077.sdf
Basic Properties
Compound ID
E3L055077
Internal ID
BDB055077
Molecular formula
C39H59N5O8
Molecular weight
725.928000
Exact mass
725.436364
XLogP
1.5535
TPSA
158.7700
HBA / HBD
11 / 4
Rotatable bonds
10
Heavy atoms / rings
52 / 7
Activity summary
IC50 unknown 1.30000000 nM
1 activity record(s) imported
InChIKey
KUQRLGWOANPHCW-OUOPBPENSA-N
SMILES
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)CO1
Aliases
BDBM50400813 (preferred) BDBM50400813 (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:BDBM50400813 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50400813 Open - 10.1021/jm1012374 PMID: 21381769
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)N[C@@H]2CN3CCC2CC3)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055077/BDB055077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055077/BDB055077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055077/BDB055077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055077/BDB055077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055077/BDB055077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50400813 IC50 1.3 nM Very high DOI: 10.1021/jm1012374
PMID: 21381769 		1