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BDBM50077672

E3L045389
Internal ID: BDB045389
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045389/BDB045389.sdf
Basic Properties
Compound ID
E3L045389
Internal ID
BDB045389
Molecular formula
C29H30N2O3S
Molecular weight
486.637000
Exact mass
486.197714
XLogP
4.9806
TPSA
67.4300
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 40000.00000000 nM
1 activity record(s) imported
InChIKey
LISUBEHLPYMJLG-WDYNHAJCSA-N
SMILES
O=S(=O)(NCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1
Aliases
BDBM50077672 (preferred) N-{4-[(3R,4R)-3-(Naphthalen-2-ylmethoxy)-piperidin-4-yl]-benzyl}-benzenesulfonamide (source_name) BDBM50077672 (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:BDBM50077672 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077672 Open - 10.1016/s0960-894x(99)00195-x PMID: 10360744
PubChem CID44279189 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(NCc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3ccccc3c2)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045389/BDB045389.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045389/BDB045389.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045389/BDB045389.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045389/BDB045389.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045389/BDB045389.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077672 IC50 40000 nM Low DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1