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BDBM50077678

E3L045395
Internal ID: BDB045395
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045395/BDB045395.sdf
Basic Properties
Compound ID
E3L045395
Internal ID
BDB045395
Molecular formula
C35H41NO6
Molecular weight
571.714000
Exact mass
571.293388
XLogP
6.5136
TPSA
67.4100
HBA / HBD
7 / 1
Rotatable bonds
14
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 0.06000000 nM
3 activity record(s) imported
InChIKey
GQZNHBAQKXQYIV-SJHOIFEDSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2cc(OC)c3ccccc3c2OC)cc1
Aliases
BDBM50077678 (preferred) (3R,4R)-3-(1,4-Dimethoxy-naphthalen-2-ylmethoxy)-4-{4-[3-(2-methoxy-benzyloxy)-propoxy]-phenyl}-piperidine (source_name) BDBM50077678 (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:BDBM50077678 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077678 Open - 10.1016/s0960-894x(99)00195-x; 10.1016/s0960-894x(99)00196-1 PMID: 10360744; 10360745
PubChem CID10483146 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)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045395/BDB045395.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045395/BDB045395.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045395/BDB045395.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045395/BDB045395.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045395/BDB045395.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077678 IC50 0.087 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077678 IC50 0.06 nM Very high DOI: 10.1016/s0960-894x(99)00195-x
PMID: 10360744 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077678 IC50 12 nM High DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1