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BDBM50003191

E3L043192
Internal ID: BDB043192
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043192/BDB043192.sdf
Basic Properties
Compound ID
E3L043192
Internal ID
BDB043192
Molecular formula
C39H59N5O11
Molecular weight
773.925000
Exact mass
773.421108
XLogP
0.9281
TPSA
194.3000
HBA / HBD
13 / 4
Rotatable bonds
12
Heavy atoms / rings
55 / 5
Activity summary
IC50 unknown 0.41000000 nM
1 activity record(s) imported
InChIKey
BATHXHHTBDJHHT-RNPUFIIPSA-N
SMILES
O=C1CCC[C@H](CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCCN2CCOCC2)CO1
Aliases
BDBM50003191 (preferred) BDBM50003191 (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:BDBM50003191 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003191 Open - 10.1021/jm00099a004 PMID: 1433190
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)NC(=O)OCCN2CCOCC2)CO1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043192/BDB043192.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043192/BDB043192.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043192/BDB043192.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043192/BDB043192.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043192/BDB043192.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003191 IC50 0.41 nM Very high DOI: 10.1021/jm00099a004
PMID: 1433190 		1