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BDBM50330350

E3L052884
Internal ID: BDB052884
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052884/BDB052884.sdf
Basic Properties
Compound ID
E3L052884
Internal ID
BDB052884
Molecular formula
C37H45NO8
Molecular weight
631.766000
Exact mass
631.314517
XLogP
4.8533
TPSA
107.8700
HBA / HBD
9 / 3
Rotatable bonds
17
Heavy atoms / rings
46 / 5
Activity summary
IC50 unknown 0.06000000 nM
2 activity record(s) imported
InChIKey
QYBJMSXQFYUZHD-ZLWKXDTISA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1
Aliases
BDBM50330350 (preferred) (R)-3-((3S,4R,5R)-4-(4-(3-(2-methoxybenzyloxy)propoxy)phenyl)-5-((4-methoxynaphthalen-2-yl)methoxy)piperidin-3-yloxy)propane-1,2-diol (source_name) BDBM50330350 (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:BDBM50330350 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330350 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52945901 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC[C@H](O)CO)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052884/BDB052884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052884/BDB052884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052884/BDB052884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052884/BDB052884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052884/BDB052884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330350 IC50 2.2 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330350 IC50 0.06 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1