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BDBM32384

E3L001558
Internal ID: BDB001558
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001558/BDB001558.sdf
Basic Properties
Compound ID
E3L001558
Internal ID
BDB001558
Molecular formula
C30H33N3O4S2
Molecular weight
563.745000
Exact mass
563.191249
XLogP
4.3582
TPSA
86.7900
HBA / HBD
5 / 1
Rotatable bonds
14
Heavy atoms / rings
39 / 4
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
SAEHJKSEOLSBPF-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccccc1)N(CCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1
Aliases
BDBM32384 (preferred) N-[2-[2-[benzenesulfonyl(benzyl)amino]ethylamino]ethyl]-N-benzylbenzenesulfonamide (source_name) BDBM32384 (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:BDBM32384 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32384 Open - 10.1016/j.bmc.2008.08.012 PMID: 18760609
PubChem CID44236883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccccc1)N(CCNCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1)Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001558/BDB001558.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001558/BDB001558.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001558/BDB001558.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001558/BDB001558.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001558/BDB001558.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM32384 IC50 >250000 nM Low DOI: 10.1016/j.bmc.2008.08.012
PMID: 18760609 		1