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BDBM50066157

E3L045249
Internal ID: BDB045249
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045249/BDB045249.sdf
Basic Properties
Compound ID
E3L045249
Internal ID
BDB045249
Molecular formula
C23H39N3O6S
Molecular weight
485.647000
Exact mass
485.255957
XLogP
1.8785
TPSA
106.2000
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
33 / 2
Activity summary
IC50 unknown 25.00000000 nM
1 activity record(s) imported
InChIKey
VMRPUAGNNAZLEM-VQTJNVASSA-N
SMILES
CCCS(=O)(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C
Aliases
BDBM50066157 (preferred) N-Isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S,4S)-4-(Propane-1-sulfonylamino)-pyrrolidin-3-ylmethyl]-benzamide (source_name) BDBM50066157 (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:BDBM50066157 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066157 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)N[C@@H]1CNC[C@H]1CN(C(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045249/BDB045249.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045249/BDB045249.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045249/BDB045249.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045249/BDB045249.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045249/BDB045249.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066157 IC50 25 nM High DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1