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BDBM50066271

E3L045281
Internal ID: BDB045281
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045281/BDB045281.sdf
Basic Properties
Compound ID
E3L045281
Internal ID
BDB045281
Molecular formula
C27H39N3O6S
Molecular weight
533.691000
Exact mass
533.255957
XLogP
2.6687
TPSA
106.2000
HBA / HBD
7 / 2
Rotatable bonds
14
Heavy atoms / rings
37 / 3
Activity summary
IC50 unknown 300.00000000 nM
1 activity record(s) imported
InChIKey
WPSURGXSNWIBBJ-RPWUZVMVSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50066271 (preferred) N-[[(3R,4R)-4-(benzylsulfonylamino)pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (source_name) BDBM50066271 (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:BDBM50066271 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066271 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59271988 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2NS(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045281/BDB045281.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045281/BDB045281.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045281/BDB045281.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045281/BDB045281.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045281/BDB045281.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066271 IC50 300 nM Moderate DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1