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BDBM50077701

E3L045418
Internal ID: BDB045418
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB045418/BDB045418.sdf
Basic Properties
Compound ID
E3L045418
Internal ID
BDB045418
Molecular formula
C30H33N3O3
Molecular weight
483.612000
Exact mass
483.252192
XLogP
5.2778
TPSA
65.5000
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 820.00000000 nM
2 activity record(s) imported
InChIKey
BIGIMPXZPSYVCM-WDYNHAJCSA-N
SMILES
c1ccc(COCCCOc2ncc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1
Aliases
BDBM50077701 (preferred) 2-(3-Benzyloxy-propoxy)-5-[(3R,4R)-3-(naphthalen-2-ylmethoxy)-piperidin-4-yl]-pyrimidine (source_name) BDBM50077701 (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:BDBM50077701 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077701 Open - 10.1016/s0960-894x(99)00196-1 PMID: 10360745
PubChem CID44279529 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(COCCCOc2ncc([C@H]3CCNC[C@@H]3OCc3ccc4ccccc4c3)cn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045418/BDB045418.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045418/BDB045418.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045418/BDB045418.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045418/BDB045418.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045418/BDB045418.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077701 IC50 8200 nM Low DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50077701 IC50 820 nM Moderate DOI: 10.1016/s0960-894x(99)00196-1
PMID: 10360745 		1