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BDBM50273211

E3L050653
Internal ID: BDB050653
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB050653/BDB050653.sdf
Basic Properties
Compound ID
E3L050653
Internal ID
BDB050653
Molecular formula
C27H45N5O5
Molecular weight
519.687000
Exact mass
519.342070
XLogP
2.1245
TPSA
106.1200
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 3
Activity summary
IC50 > 100.00000000 nM
2 activity record(s) imported
InChIKey
YIIUYJDPMKOTIL-RTWAWAEBSA-N
SMILES
COCCCOc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
Aliases
BDBM50273211 (preferred) 2-tert-butyl-4-(3-methoxypropoxy)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide (source_name) BDBM50273211 (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:BDBM50273211 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273211 Open - 10.1016/j.bmc.2018.04.051 PMID: 29754833
PubChem CID145963621 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCCOc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050653/BDB050653.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050653/BDB050653.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050653/BDB050653.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050653/BDB050653.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050653/BDB050653.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50273211 IC50 >100 nM Uncertain DOI: 10.1016/j.bmc.2018.04.051
PMID: 29754833 		2 source records