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BDBM32391

E3L001565
Internal ID: BDB001565
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001565/BDB001565.sdf
Basic Properties
Compound ID
E3L001565
Internal ID
BDB001565
Molecular formula
C24H39N5O4S2
Molecular weight
525.741000
Exact mass
525.244347
XLogP
2.4342
TPSA
138.8300
HBA / HBD
7 / 3
Rotatable bonds
14
Heavy atoms / rings
35 / 2
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
BMXYVKCLBAGXOY-UHFFFAOYSA-N
SMILES
CC(C)CN(CCNCCN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1
Aliases
BDBM32391 (preferred) N,N'-(Iminodiethane-2,1-Diyl)bis[4-Amino-N-(2-Methylpropyl)benzenesulfonamide] (source_name) BDBM32391 (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:BDBM32391 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32391 Open - 10.1016/j.bmc.2008.08.012 PMID: 18760609
PubChem CID24883482 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)c1ccc(N)cc1)S(=O)(=O)c1ccc(N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001565/BDB001565.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001565/BDB001565.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001565/BDB001565.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001565/BDB001565.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001565/BDB001565.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM32391 IC50 >250000 nM Low DOI: 10.1016/j.bmc.2008.08.012
PMID: 18760609 		1