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BDBM50427040

E3L055694
Internal ID: BDB055694
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB055694/BDB055694.sdf
Basic Properties
Compound ID
E3L055694
Internal ID
BDB055694
Molecular formula
C32H39N3O5S
Molecular weight
577.747000
Exact mass
577.261042
XLogP
4.2763
TPSA
105.7600
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 4.00000000 nM
3 activity record(s) imported
InChIKey
LBPUIWQYAGTBDC-LOSJGSFVSA-N
SMILES
COCCCCC1(CNC(=O)[C@@H]2CNC[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21
Aliases
BDBM50427040 (preferred) (3s,5r)-N-{[9-(4-Methoxybutyl)-9h-Xanthen-9-Yl]methyl}-5-{[(4-Methylphenyl)sulfonyl]amino}piperidine-3-Carboxamide (source_name) BDBM50427040 (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:BDBM50427040 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50427040 Open - 10.1021/jm301706j PMID: 23360239
PubChem CID11963435 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCCC1(CNC(=O)[C@@H]2CNC[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055694/BDB055694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055694/BDB055694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055694/BDB055694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055694/BDB055694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055694/BDB055694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427040 IC50 4 nM Very high DOI: 10.1021/jm301706j
PMID: 23360239 		2 source records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50427040 IC50 25 nM High DOI: 10.1021/jm301706j
PMID: 23360239 		1