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BDBM50066270

E3L045280
Internal ID: BDB045280
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045280/BDB045280.sdf
Basic Properties
Compound ID
E3L045280
Internal ID
BDB045280
Molecular formula
C28H41N3O6S
Molecular weight
547.718000
Exact mass
547.271607
XLogP
3.0109
TPSA
97.4100
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
MWRWLHRYTHBVST-LOSJGSFVSA-N
SMILES
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC
Aliases
BDBM50066270 (preferred) N-isopropyl-4-methoxy-3-(3-methoxy-propoxy)-N-[(3S*,4S*)-4-(methylphenylmethanesulfonyl-amino)-pyrrolidin-3-ylmethyl]-benzamide (source_name) BDBM50066270 (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:BDBM50066270 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50066270 Open - 10.1016/j.bmcl.2015.02.039 PMID: 25782742
PubChem CID59272020 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]2N(C)S(=O)(=O)Cc2ccccc2)C(C)C)ccc1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045280/BDB045280.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045280/BDB045280.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045280/BDB045280.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045280/BDB045280.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045280/BDB045280.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50066270 IC50 60 nM High DOI: 10.1016/j.bmcl.2015.02.039
PMID: 25782742 		1