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BDBM50006126

E3L043317
Internal ID: BDB043317
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB043317/BDB043317.sdf
Basic Properties
Compound ID
E3L043317
Internal ID
BDB043317
Molecular formula
C31H50N4O6S
Molecular weight
606.830000
Exact mass
606.345106
XLogP
2.5245
TPSA
141.0900
HBA / HBD
8 / 4
Rotatable bonds
14
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 200.00000000 nM
1 activity record(s) imported
InChIKey
MUNQGAHPVJUYDH-NHUCAYLPSA-N
SMILES
CC[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1
Aliases
BDBM50006126 (preferred) BDBM50006126 (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:BDBM50006126 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50006126 Open - 10.1021/jm00088a005 PMID: 1588553
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H]1[C@H](C(=O)N[C@@H](Cc2cscn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)[C@H]1C(=O)N1CCOCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043317/BDB043317.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043317/BDB043317.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043317/BDB043317.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043317/BDB043317.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043317/BDB043317.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50006126 IC50 200 nM Moderate DOI: 10.1021/jm00088a005
PMID: 1588553 		1