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BDBM32389

E3L001563
Internal ID: BDB001563
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB001563/BDB001563.sdf
Basic Properties
Compound ID
E3L001563
Internal ID
BDB001563
Molecular formula
C32H39N5O4S2
Molecular weight
621.829000
Exact mass
621.244347
XLogP
4.3028
TPSA
138.8300
HBA / HBD
7 / 3
Rotatable bonds
16
Heavy atoms / rings
43 / 4
Activity summary
IC50 > 250000.00000000 nM
1 activity record(s) imported
InChIKey
CSIOQOFYWKLKOC-UHFFFAOYSA-N
SMILES
Nc1ccc(S(=O)(=O)N(CCCNCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1
Aliases
BDBM32389 (preferred) 4-amino-N-[3-[3-[(4-aminophenyl)sulfonyl-benzylamino]propylamino]propyl]-N-benzylbenzenesulfonamide (source_name) BDBM32389 (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:BDBM32389 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32389 Open - 10.1016/j.bmc.2008.08.012 PMID: 18760609
PubChem CID44236887 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(S(=O)(=O)N(CCCNCCCN(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)Cc2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001563/BDB001563.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001563/BDB001563.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001563/BDB001563.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001563/BDB001563.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001563/BDB001563.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM32389 IC50 >250000 nM Low DOI: 10.1016/j.bmc.2008.08.012
PMID: 18760609 		1