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BDBM50077693

E3L045410
Internal ID: BDB045410
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045410/BDB045410.sdf
Basic Properties
Compound ID
E3L045410
Internal ID
BDB045410
Molecular formula
C34H40N2O6
Molecular weight
572.702000
Exact mass
572.288637
XLogP
5.9086
TPSA
80.3000
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.50000000 nM
2 activity record(s) imported
InChIKey
YNZOWKPPAKUTGP-ZUKKLESISA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1
Aliases
BDBM50077693 (preferred) 5-[(3R,4R)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidin-4-yl]-2-[3-[(2-methoxyphenyl)methoxy]propoxy]pyridine (source_name) BDBM50077693 (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:BDBM50077693 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077693 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID21968125 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045410/BDB045410.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045410/BDB045410.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045410/BDB045410.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045410/BDB045410.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045410/BDB045410.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077693 IC50 110 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077693 IC50 0.5 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1