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BDBM50347000

E3L053379
Internal ID: BDB053379
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB053379/BDB053379.sdf
Basic Properties
Compound ID
E3L053379
Internal ID
BDB053379
Molecular formula
C28H39N3O4
Molecular weight
481.637000
Exact mass
481.294057
XLogP
3.5701
TPSA
72.9200
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 45.00000000 nM
2 activity record(s) imported
InChIKey
MNXUKHSUKAGVLU-SXOMAYOGSA-N
SMILES
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1
Aliases
BDBM50347000 (preferred) (3R,4S)-N-cyclopropyl-N-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]-4-pyridin-3-ylpiperidine-3-carboxamide (source_name) BDBM50347000 (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:BDBM50347000 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50347000 Open - 10.1016/j.bmcl.2011.05.013 PMID: 21621998
PubChem CID56676730 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2cccnc2)C2CC2)cc(OCCOC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053379/BDB053379.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053379/BDB053379.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053379/BDB053379.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053379/BDB053379.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053379/BDB053379.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347000 IC50 140 nM Moderate DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1
Renin
P00797
E3 ligase component 		BindingDB:BDBM50347000 IC50 45 nM High DOI: 10.1016/j.bmcl.2011.05.013
PMID: 21621998 		1