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BDBM50165796

E3L047222
Internal ID: BDB047222
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB047222/BDB047222.sdf
Basic Properties
Compound ID
E3L047222
Internal ID
BDB047222
Molecular formula
C31H37N3O5
Molecular weight
531.653000
Exact mass
531.273321
XLogP
4.4228
TPSA
81.2900
HBA / HBD
7 / 2
Rotatable bonds
12
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 23.00000000 nM
1 activity record(s) imported
InChIKey
JXFXZCANEQOOHW-SANMLTNESA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@H]2COc2ccc3c(c2)NCCC3)cc1
Aliases
BDBM50165796 (preferred) 1-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-6-(1,2,,3,4-tetrahydro-quinolin-7-yloxymethyl)-piperazin-2-one (source_name) BDBM50165796 (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:BDBM50165796 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50165796 Open - 10.1016/j.bmcl.2005.02.085 PMID: 15837327
PubChem CID11840980 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)NCCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047222/BDB047222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047222/BDB047222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047222/BDB047222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047222/BDB047222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047222/BDB047222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50165796 IC50 23 nM High DOI: 10.1016/j.bmcl.2005.02.085
PMID: 15837327 		1