< Back to small molecule database

BDBM50077695

E3L045412
Internal ID: BDB045412
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045412/BDB045412.sdf
Basic Properties
Compound ID
E3L045412
Internal ID
BDB045412
Molecular formula
C32H36N2O4
Molecular weight
512.650000
Exact mass
512.267508
XLogP
5.8914
TPSA
61.8400
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 4.00000000 nM
2 activity record(s) imported
InChIKey
OTVOEZNYPLBKLK-PPTMTGTBSA-N
SMILES
COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3cccnc3c2)cc1
Aliases
BDBM50077695 (preferred) 7-((3R,4R)-4-{4-[3-(2-Methoxy-benzyloxy)-propoxy]-phenyl}-piperidin-3-yloxymethyl)-quinoline (source_name) BDBM50077695 (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:BDBM50077695 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077695 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279557 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@@H]2OCc2ccc3cccnc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045412/BDB045412.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045412/BDB045412.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045412/BDB045412.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045412/BDB045412.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045412/BDB045412.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077695 IC50 4 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077695 IC50 160 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1