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BDBM50077694

E3L045411
Internal ID: BDB045411
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045411/BDB045411.sdf
Basic Properties
Compound ID
E3L045411
Internal ID
BDB045411
Molecular formula
C31H38N2O3
Molecular weight
486.656000
Exact mass
486.288243
XLogP
5.6927
TPSA
51.7500
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 5.10000000 nM
2 activity record(s) imported
InChIKey
GWJQLUAVZSLETP-VEEOACQBSA-N
SMILES
c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4c(c3)NCCC4)cc2)cc1
Aliases
BDBM50077694 (preferred) 7-{(3R,4R)-4-[4-(3-Benzyloxy-propoxy)-phenyl]-piperidin-3-yloxymethyl}-1,2,3,4-tetrahydro-quinoline (source_name) BDBM50077694 (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:BDBM50077694 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077694 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID9826726 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COCCCOc2ccc([C@H]3CCNC[C@@H]3OCc3ccc4c(c3)NCCC4)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045411/BDB045411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045411/BDB045411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045411/BDB045411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045411/BDB045411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045411/BDB045411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077694 IC50 5.1 nM Very high DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077694 IC50 330 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1