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Iso-butyl-substituted sulfonamide, 9a

E3L001564
Internal ID: BDB001564
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001564/BDB001564.sdf
Basic Properties
Compound ID
E3L001564
Internal ID
BDB001564
Molecular formula
C24H37N3O4S2
Molecular weight
495.711000
Exact mass
495.222549
XLogP
3.2698
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 2
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
MWBLVINYKQGTQU-UHFFFAOYSA-N
SMILES
CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1
Aliases
BDBM32390 (preferred) Iso-butyl-substituted sulfonamide, 9a (source_name) BDBM32390 (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:BDBM32390 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32390 Open - 10.1016/j.bmc.2008.08.012 PMID: 18760609
PubChem CID44236888 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001564/BDB001564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001564/BDB001564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001564/BDB001564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001564/BDB001564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001564/BDB001564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM32390 IC50 >250000 nM Low DOI: 10.1016/j.bmc.2008.08.012
PMID: 18760609 		1