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BDBM18029

E3L000332
Internal ID: BDB000332
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000332/BDB000332.sdf
Basic Properties
Compound ID
E3L000332
Internal ID
BDB000332
Molecular formula
C34H43N3O6
Molecular weight
589.733000
Exact mass
589.315186
XLogP
4.1997
TPSA
92.7300
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
HEFYJBZEIVFECQ-GDLZYMKVSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1
Aliases
BDBM18029 (preferred) (6R)-6-({[1-(3-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-7-yl]oxy}methyl)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperazin-2-one (source_name) BDBM18029 (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:BDBM18029 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18029 Open - 10.1016/j.bmcl.2006.01.084; 10.1016/j.bmcl.2005.02.085 PMID: 16480874; 15837327
PubChem CID23586140 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COc2ccc3c(c2)N(CCCO)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000332/BDB000332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000332/BDB000332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000332/BDB000332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000332/BDB000332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000332/BDB000332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18029 IC50 37 nM High DOI: 10.1016/j.bmcl.2006.01.084
PMID: 16480874 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18029 IC50 37 nM High DOI: 10.1016/j.bmcl.2005.02.085
PMID: 15837327 		1