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BDBM50003185

E3L043186
Internal ID: BDB043186
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043186/BDB043186.sdf
Basic Properties
Compound ID
E3L043186
Internal ID
BDB043186
Molecular formula
C37H56N4O10
Molecular weight
716.873000
Exact mass
716.399644
XLogP
2.3944
TPSA
181.8300
HBA / HBD
11 / 4
Rotatable bonds
9
Heavy atoms / rings
51 / 4
Activity summary
IC50 unknown 170.00000000 nM
2 activity record(s) imported
InChIKey
HANAVPDNPGTSDP-PXSNYUHUSA-N
SMILES
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O
Aliases
BDBM50003185 (preferred) BDBM50003185 (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:BDBM50003185 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50003185 Open - 10.1021/jm00099a004 PMID: 1433190
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N[C@H]1COC(=O)CCCC(CN2CCOCC2)OC(=O)[C@H](O)[C@H](CC2CCCCC2)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043186/BDB043186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043186/BDB043186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043186/BDB043186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043186/BDB043186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043186/BDB043186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50003185 IC50 170 nM Moderate DOI: 10.1021/jm00099a004
PMID: 1433190 		2 source records