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BDBM18012

E3L000319
Internal ID: BDB000319
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB000319/BDB000319.sdf
Basic Properties
Compound ID
E3L000319
Internal ID
BDB000319
Molecular formula
C38H47NO8
Molecular weight
645.793000
Exact mass
645.330167
XLogP
5.5074
TPSA
96.8700
HBA / HBD
9 / 2
Rotatable bonds
18
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 0.06700000 nM
8 activity record(s) imported
InChIKey
NSAUOOQLSGAVDH-YYZIUVEKSA-N
SMILES
COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1
Aliases
BDBM18012 (preferred) (R)-1-methoxy-3-[(3S,4R,5R)-4-[4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl]-5-(4-methoxy-naphthalen-2-ylmethoxy)-piperidin-3-yloxy]-propan-2-ol (source_name) BDBM18012 (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:BDBM18012 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM18012 Open - 10.1016/j.bmcl.2007.04.052; 10.1021/jm901885s; 10.1021/jm301706j; 10.7270/Q2JS9VH0; 10.7270/Q28K7F4S PMID: 17482464; 20731374; 23360239; 35939295; 35978678
PubChem CID9939362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC[C@@H](O)CO[C@@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000319/BDB000319.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000319/BDB000319.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000319/BDB000319.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000319/BDB000319.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000319/BDB000319.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 0.067 nM Very high DOI: 10.1016/j.bmcl.2007.04.052
PMID: 17482464 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 8.9 nM Very high DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 0.067 nM Very high DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 8.9 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 8.9 nM Very high DOI: 10.7270/Q28K7F4S
PMID: 35978678 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 8.9 nM Very high DOI: 10.1021/jm301706j
PMID: 23360239 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 0.067 nM Very high DOI: 10.1021/jm901885s
PMID: 20731374 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM18012 IC50 0.067 nM Very high DOI: 10.7270/Q2JS9VH0
PMID: 35939295 		1