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BDBM17965

E3L000272
Internal ID: BDB000272
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000272/BDB000272.sdf
Basic Properties
Compound ID
E3L000272
Internal ID
BDB000272
Molecular formula
C35H46N4O5
Molecular weight
602.776000
Exact mass
602.346821
XLogP
4.4268
TPSA
84.5300
HBA / HBD
8 / 2
Rotatable bonds
15
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
IJXSZKKAYGBVFA-WJOKGBTCSA-N
SMILES
COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1
Aliases
BDBM17965 (preferred) N-[2-(7-{[(2R)-1-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)piperazin-2-yl]methoxy}-1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide (source_name) BDBM17965 (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:BDBM17965 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM17965 Open - 10.1016/j.bmc.2005.01.048 PMID: 15755665
PubChem CID11250413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc(N2CCNC[C@@H]2COc2ccc3c(c2)N(CCNC(C)=O)CCC3)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000272/BDB000272.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000272/BDB000272.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000272/BDB000272.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000272/BDB000272.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000272/BDB000272.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM17965 IC50 0.5 nM Very high DOI: 10.1016/j.bmc.2005.01.048
PMID: 15755665 		1