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BDBM50330348

E3L052882
Internal ID: BDB052882
Activity data available Local docking-ready structure
Dock with P00797
Structure
/e3_file/ligand_db/generated/BDB052882/BDB052882.sdf
Basic Properties
Compound ID
E3L052882
Internal ID
BDB052882
Molecular formula
C27H45N3O3
Molecular weight
459.675000
Exact mass
459.346092
XLogP
4.7608
TPSA
62.8300
HBA / HBD
4 / 2
Rotatable bonds
12
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 447.00000000 nM
1 activity record(s) imported
InChIKey
VLAIFILYVFVDAN-ZNZIZOMTSA-N
SMILES
CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1
Aliases
BDBM50330348 (preferred) (R)-N-((S)-1-cyclohexyl-3-(methylamino)propan-2-yl)-3-((R)-(3-methoxypropoxy)(phenyl)methyl)piperidine-1-carboxamide (source_name) BDBM50330348 (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:BDBM50330348 medium
; target=Renin
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50330348 Open - 10.1021/jm901885s PMID: 20731374
PubChem CID52945945 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCCOC)c2ccccc2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052882/BDB052882.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052882/BDB052882.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052882/BDB052882.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052882/BDB052882.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052882/BDB052882.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Renin
P00797
E3 ligase component 		BindingDB:BDBM50330348 IC50 447 nM Moderate DOI: 10.1021/jm901885s
PMID: 20731374 		1