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BDBM50046806

E3L044906
Internal ID: BDB044906
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB044906/BDB044906.sdf
Basic Properties
Compound ID
E3L044906
Internal ID
BDB044906
Molecular formula
C38H60N4O8S
Molecular weight
732.985000
Exact mass
732.413186
XLogP
3.7380
TPSA
159.5500
HBA / HBD
10 / 4
Rotatable bonds
24
Heavy atoms / rings
51 / 3
Activity summary
IC50 unknown 1.60000000 nM
1 activity record(s) imported
InChIKey
SGCCSWTTWBPHMW-URWDCWSASA-N
SMILES
COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
Aliases
BDBM50046806 (preferred) BDBM50046806 (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:BDBM50046806 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50046806 Open - 10.1021/jm00056a006 PMID: 8474102
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCOCOCCN(C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044906/BDB044906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044906/BDB044906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044906/BDB044906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044906/BDB044906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044906/BDB044906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50046806 IC50 1.6 nM Very high DOI: 10.1021/jm00056a006
PMID: 8474102 		1